beta-Asp-Gly

ID: ALA2074648

Cas Number: 3790-52-1

PubChem CID: 99717

Max Phase: Preclinical

Molecular Formula: C6H10N2O5

Molecular Weight: 190.16

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N[C@@H](CC(=O)NCC(=O)O)C(=O)O

Standard InChI:  InChI=1S/C6H10N2O5/c7-3(6(12)13)1-4(9)8-2-5(10)11/h3H,1-2,7H2,(H,8,9)(H,10,11)(H,12,13)/t3-/m0/s1

Standard InChI Key:  ZTEDWFWBGPKUOD-VKHMYHEASA-N

Molfile:  

     RDKit          2D

 13 12  0  0  0  0  0  0  0  0999 V2000
   -2.3866  -19.5938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6721  -19.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9577  -19.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2432  -19.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4713  -19.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1857  -19.1813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9002  -19.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6147  -19.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292  -19.5938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6147  -18.3563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4713  -20.4188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9577  -20.4188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6721  -18.3563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  5 11  2  0
  3 12  1  6
  2 13  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA2074648

   beta-Aspartylglycine

Molecule Features

Natural Product: Yes

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: 190.16

Molecular Weight (Monoisotopic): 190.0590

AlogP: -2.01

#Rotatable Bonds: 5

Polar Surface Area: 129.72

Molecular Species: ACID

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 1.70

CX Basic pKa: 8.43

CX LogP: -4.69

CX LogD: -7.94

Aromatic Rings: ┄

Heavy Atoms: 13

QED Weighted: 0.40

Np Likeness Score: 0.20

References

1. Terada T, Sawada K, Irie M, Saito H, Hashimoto Y, Inui K..  (2000)  Structural requirements for determining the substrate affinity of peptide transporters PEPT1 and PEPT2.,  440  (1): [PMID:11007306] [10.1007/s004240000339]

Source

Source(1):

• TP-search Transporter Database