(S)-methyl 2-(benzyloxycarbonylamino)-3-octanamidopropanoate

ID: ALA4543170

PubChem CID: 155551835

Max Phase: Preclinical

Molecular Formula: C20H30N2O5

Molecular Weight: 378.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCC(=O)NC[C@H](NC(=O)OCc1ccccc1)C(=O)OC

Standard InChI:  InChI=1S/C20H30N2O5/c1-3-4-5-6-10-13-18(23)21-14-17(19(24)26-2)22-20(25)27-15-16-11-8-7-9-12-16/h7-9,11-12,17H,3-6,10,13-15H2,1-2H3,(H,21,23)(H,22,25)/t17-/m0/s1

Standard InChI Key:  BFWBOYRRPUREAB-KRWDZBQOSA-N

Molfile:  

 
     RDKit          2D

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    6.6145   -5.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6145   -4.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3290   -4.3208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3290   -3.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6145   -3.0833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1855   -5.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4710   -5.9709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1855   -4.7333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7566   -5.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0421   -5.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284   -5.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6144   -5.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6139   -6.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334   -7.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0444   -6.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0435   -3.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0435   -2.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7579   -1.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7579   -1.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4724   -0.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1869   -1.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9013   -0.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3290   -5.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3290   -6.7959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0435   -5.5583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7579   -5.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  1
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  5 17  1  0
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 19 20  1  0
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  2 24  1  0
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 26 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4543170

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 378.47

Molecular Weight (Monoisotopic): 378.2155

AlogP: 2.93

#Rotatable Bonds: 12

Polar Surface Area: 93.73

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.27

CX Basic pKa: ┄

CX LogP: 3.32

CX LogD: 3.32

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.43

Np Likeness Score: -0.30

References

1.  (2012)  Small molecule inhibitors of ghrelin O-acyltransferase, 

Source

Source(1):

• Patent Bioactivity Data