benzyl 3-(2-iodoacetamido)propanoate

ID: ALA3278643

Chembl Id: CHEMBL3278643

PubChem CID: 90680370

Max Phase: Preclinical

Molecular Formula: C12H14INO3

Molecular Weight: 347.15

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CI)NCCC(=O)OCc1ccccc1

Standard InChI:  InChI=1S/C12H14INO3/c13-8-11(15)14-7-6-12(16)17-9-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,14,15)

Standard InChI Key:  WSBULMRQGMSYED-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3278643

   Benzyl 3-[(2-iodoacetyl)amino]propanoate

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: 347.15

Molecular Weight (Monoisotopic): 347.0018

AlogP: 1.67

#Rotatable Bonds: 6

Polar Surface Area: 55.40

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.72

CX LogD: 1.72

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.48

Np Likeness Score: -0.72

References

1. Goodacre J, Jeffries L, Nayler JH, Ponsford RJ, Stirling I..  (1977)  Antibacterial halogenoacetyl derivatives of amino acids and simple peptides.,  20  (11): [PMID:335067] [10.1021/jm00221a015]

Source

Source(1):

• Scientific Literature