(R)-2-((R)-2-(2-iodoacetamido)propanamido)pentanedioic acid

ID: ALA3278651

Chembl Id: CHEMBL3278651

PubChem CID: 90680372

Max Phase: Preclinical

Molecular Formula: C10H15IN2O6

Molecular Weight: 386.14

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@@H](NC(=O)CI)C(=O)N[C@H](CCC(=O)O)C(=O)O

Standard InChI:  InChI=1S/C10H15IN2O6/c1-5(12-7(14)4-11)9(17)13-6(10(18)19)2-3-8(15)16/h5-6H,2-4H2,1H3,(H,12,14)(H,13,17)(H,15,16)(H,18,19)/t5-,6-/m1/s1

Standard InChI Key:  UVNUIRDVRVVSFM-PHDIDXHHSA-N

Alternative Forms

1. Parent:

   

   ALA3278651

   (2R)-2-[[(2R)-2-[(2-iodoacetyl)amino]propanoyl]amino]pentanedioic acid

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: 386.14

Molecular Weight (Monoisotopic): 385.9975

AlogP: -0.64

#Rotatable Bonds: 8

Polar Surface Area: 132.80

Molecular Species: ACID

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.05

CX Basic pKa: ┄

CX LogP: -0.70

CX LogD: -7.31

Aromatic Rings: ┄

Heavy Atoms: 19

QED Weighted: 0.32

Np Likeness Score: 0.14

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