(S)-N-(3-methoxy-4-(pent-2-ynyloxy)phenethyl)-2-(methylsulfonamido)-4-(methylthio)butanamide

ID: ALA2287022

PubChem CID: 11154955

Max Phase: Preclinical

Molecular Formula: C20H30N2O5S2

Molecular Weight: 442.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC#CCOc1ccc(CCNC(=O)[C@H](CCSC)NS(C)(=O)=O)cc1OC

Standard InChI:  InChI=1S/C20H30N2O5S2/c1-5-6-7-13-27-18-9-8-16(15-19(18)26-2)10-12-21-20(23)17(11-14-28-3)22-29(4,24)25/h8-9,15,17,22H,5,10-14H2,1-4H3,(H,21,23)/t17-/m0/s1

Standard InChI Key:  OCSNZRRQYGTMPG-KRWDZBQOSA-N

Molfile:  

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    3.7740  -31.1771    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA2287022

   (2S)-2-(methanesulfonamido)-N-[2-(3-methoxy-4-pent-2-ynoxyphenyl)ethyl]-4-methylsulfanylbutanamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 442.60

Molecular Weight (Monoisotopic): 442.1596

AlogP: 1.82

#Rotatable Bonds: 12

Polar Surface Area: 93.73

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.74

CX Basic pKa: ┄

CX LogP: 2.01

CX LogD: 2.01

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.48

Np Likeness Score: -0.86

References

1. Lamberth C.  (2010)  Amino acid chemistry in crop protection,  66  (36): [10.1016/j.tet.2010.06.008]

Source

Source(1):

• Scientific Literature