(2R)-2-[(2-chloro-4-iodobenzoyl)amino]-3-methylbutanoic acid

C12H13ClINO3 — CID 119368409

IUPAC(2R)-2-[(2-chloro-4-iodobenzoyl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)c1ccc(I)cc1Cl)C(=O)O
InChIInChI=1S/C12H13ClINO3/c1-6(2)10(12(17)18)15-11(16)8-4-3-7(14)5-9(8)13/h3-6,10H,1-2H3,(H,15,16)(H,17,18)/t10-/m1/s1
InChIKeyBXCJEQCFVOZFES-SNVBAGLBSA-N
MW381.60 g/mol
LogP2.78
Rot. Bonds4

About (2R)-2-[(2-chloro-4-iodobenzoyl)amino]-3-methylbutanoic acid

(2R)-2-[(2-chloro-4-iodobenzoyl)amino]-3-methylbutanoic acid (PubChem CID 119368409) has the molecular formula C12H13ClINO3 and a molecular weight of 381.60 g/mol. Its IUPAC name is (2R)-2-[(2-chloro-4-iodobenzoyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-chloro-4-iodobenzoyl)amino]-3-methylbutanoic acid
PubChem CID119368409
Molecular FormulaC12H13ClINO3
Molecular Weight381.60 g/mol
Exact Mass380.96
IUPAC Name(2R)-2-[(2-chloro-4-iodobenzoyl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)c1ccc(I)cc1Cl)C(=O)O
InChIInChI=1S/C12H13ClINO3/c1-6(2)10(12(17)18)15-11(16)8-4-3-7(14)5-9(8)13/h3-6,10H,1-2H3,(H,15,16)(H,17,18)/t10-/m1/s1
InChIKeyBXCJEQCFVOZFES-SNVBAGLBSA-N
XLogP2.78
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.60
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(2-chloro-4-methylbenzoyl)amino]-3-methylbutanoic acid
CID 106860616
(2S)-2-[(2-chloro-4-iodobenzoyl)amino]-4-methylpentanoic acid
CID 119361057
2-[(2-chloro-4,5-dimethylbenzoyl)amino]-3-methylbutanoic acid
CID 120513273
(2S)-2-[(5-chloro-2-iodobenzoyl)amino]-3-methylbutanoic acid
CID 103804174
(2S,3R)-2-[(2-chloro-4-methylbenzoyl)amino]-3-hydroxybutanoic acid
CID 106860703
(2S)-2-[(2,4-dichloro-5-methylsulfanylbenzoyl)amino]-3-methylbutanoic acid
CID 119360130
(2S)-3-methyl-2-[(2,3,5-triiodobenzoyl)amino]butanoic acid
CID 63404941
(2S)-2-[(3-iodobenzoyl)amino]-3-methylbutanoic acid
CID 28831811
N-(1-amino-4-methylpentan-2-yl)-2-chloro-4-iodobenzamide
CID 119586604
2-[(5-chloro-2-hydroxybenzoyl)amino]-3-methylbutanoic acid
CID 43185169
2-[(2-iodo-5-methylbenzoyl)amino]-3-methylbutanoic acid
CID 119348357
(2R)-2-[(2,4-dihydroxybenzoyl)amino]-3-methylbutanoic acid
CID 30117592

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-chloro-4-iodobenzoyl)amino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[(2-chloro-4-iodobenzoyl)amino]-3-methylbutanoic acid (CID 119368409) is (2R)-2-[(2-chloro-4-iodobenzoyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[(2-chloro-4-iodobenzoyl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[(2-chloro-4-iodobenzoyl)amino]-3-methylbutanoic acid is CC(C)[C@@H](NC(=O)c1ccc(I)cc1Cl)C(=O)O.
What is the InChIKey of (2R)-2-[(2-chloro-4-iodobenzoyl)amino]-3-methylbutanoic acid?
The InChIKey is BXCJEQCFVOZFES-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H13ClINO3/c1-6(2)10(12(17)18)15-11(16)8-4-3-7(14)5-9(8)13/h3-6,10H,1-2H3,(H,15,16)(H,17,18)/t10-/m1/s1.
What are the key properties of (2R)-2-[(2-chloro-4-iodobenzoyl)amino]-3-methylbutanoic acid?
(2R)-2-[(2-chloro-4-iodobenzoyl)amino]-3-methylbutanoic acid has a molecular weight of 381.60 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-chloro-4-iodobenzoyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 119368409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).