ID: ALA440577

Max Phase: Preclinical

Molecular Formula: C4H9NO3

Molecular Weight: 119.12

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)[C@@H](N)CO

Standard InChI:  InChI=1S/C4H9NO3/c1-8-4(7)3(5)2-6/h3,6H,2,5H2,1H3/t3-/m0/s1

Standard InChI Key:  ANSUDRATXSJBLY-VKHMYHEASA-N

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

Properties

Molecular Weight: 119.12

Molecular Weight (Monoisotopic): 119.0582

AlogP: -1.52

#Rotatable Bonds: 2

Polar Surface Area: 72.55

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.82

CX LogP: -1.48

CX LogD: -1.58

Aromatic Rings: 0

Heavy Atoms: 8

QED Weighted: 0.43

Np Likeness Score: 0.91

References

1. Lherbet C, Morin M, Castonguay R, Keillor JW..  (2003)  Synthesis of aza and oxaglutamyl-p-nitroanilide derivatives and their kinetic studies with gamma-glutamyltranspeptidase.,  13  (6): [PMID:12643897] [10.1016/s0960-894x(03)00083-0]

2. Sawada K, Terada T, Saito H, Hashimoto Y, Inui KI..  (1999)  Recognition of L-amino acid ester compounds by rat peptide transporters PEPT1 and PEPT2.,  291  (1): [PMID:10525090]

Source

Source(2):

• Scientific Literature
• TP-search Transporter Database