4-[(2-amino-3-methylpentanoyl)amino]-5-chloro-2-methoxybenzoic acid

C14H19ClN2O4 — CID 61161027

IUPAC4-[(2-amino-3-methylpentanoyl)amino]-5-chloro-2-methoxybenzoic acid
SMILESCCC(C)C(N)C(=O)Nc1cc(OC)c(C(=O)O)cc1Cl
InChIInChI=1S/C14H19ClN2O4/c1-4-7(2)12(16)13(18)17-10-6-11(21-3)8(14(19)20)5-9(10)15/h5-7,12H,4,16H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyNQFUEHBHSSUREK-UHFFFAOYSA-N
MW314.77 g/mol
LogP2.36
Rot. Bonds6

About 4-[(2-amino-3-methylpentanoyl)amino]-5-chloro-2-methoxybenzoic acid

4-[(2-amino-3-methylpentanoyl)amino]-5-chloro-2-methoxybenzoic acid (PubChem CID 61161027) has the molecular formula C14H19ClN2O4 and a molecular weight of 314.77 g/mol. Its IUPAC name is 4-[(2-amino-3-methylpentanoyl)amino]-5-chloro-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[(2-amino-3-methylpentanoyl)amino]-5-chloro-2-methoxybenzoic acid
PubChem CID61161027
Molecular FormulaC14H19ClN2O4
Molecular Weight314.77 g/mol
Exact Mass314.10
IUPAC Name4-[(2-amino-3-methylpentanoyl)amino]-5-chloro-2-methoxybenzoic acid
SMILESCCC(C)C(N)C(=O)Nc1cc(OC)c(C(=O)O)cc1Cl
InChIInChI=1S/C14H19ClN2O4/c1-4-7(2)12(16)13(18)17-10-6-11(21-3)8(14(19)20)5-9(10)15/h5-7,12H,4,16H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyNQFUEHBHSSUREK-UHFFFAOYSA-N
XLogP2.36
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[(2-amino-3-methylpentanoyl)amino]-5-chloro-2-methoxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-chloro-2-methoxybenzoic acid
CID 79012377
4-[(2-amino-3-carboxypropanoyl)amino]-5-chloro-2-methoxybenzoic acid
CID 64896328
5-chloro-4-[(2,4-diamino-4-oxobutanoyl)amino]-2-methoxybenzoic acid
CID 61162189
4-[(3-amino-2-methoxypropanoyl)amino]-5-chloro-2-methoxybenzoic acid
CID 106112325
(2S,3S)-2-amino-N-(5-chloro-2,4-dimethoxyphenyl)-3-methylpentanamide
CID 28515111
4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-chloro-2-methoxybenzoic acid
CID 61162190
4-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-methoxybenzoic acid
CID 107208045
5-chloro-2-methoxy-4-(2-methylsulfonylpropanoylamino)benzoic acid
CID 104517466
2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-chlorobenzoic acid
CID 61158389
3-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-methoxybenzoic acid
CID 63744628
3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methoxybenzoic acid
CID 63742251
(2S,3S)-2-amino-N-(5-bromo-2-methoxyphenyl)-3-methylpentanamide
CID 54967599

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-3-methylpentanoyl)amino]-5-chloro-2-methoxybenzoic acid?
The IUPAC name of 4-[(2-amino-3-methylpentanoyl)amino]-5-chloro-2-methoxybenzoic acid (CID 61161027) is 4-[(2-amino-3-methylpentanoyl)amino]-5-chloro-2-methoxybenzoic acid.
What is the SMILES notation for 4-[(2-amino-3-methylpentanoyl)amino]-5-chloro-2-methoxybenzoic acid?
The canonical SMILES for 4-[(2-amino-3-methylpentanoyl)amino]-5-chloro-2-methoxybenzoic acid is CCC(C)C(N)C(=O)Nc1cc(OC)c(C(=O)O)cc1Cl.
What is the InChIKey of 4-[(2-amino-3-methylpentanoyl)amino]-5-chloro-2-methoxybenzoic acid?
The InChIKey is NQFUEHBHSSUREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O4/c1-4-7(2)12(16)13(18)17-10-6-11(21-3)8(14(19)20)5-9(10)15/h5-7,12H,4,16H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 4-[(2-amino-3-methylpentanoyl)amino]-5-chloro-2-methoxybenzoic acid?
4-[(2-amino-3-methylpentanoyl)amino]-5-chloro-2-methoxybenzoic acid has a molecular weight of 314.77 g/mol, XLogP of 2.36, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-3-methylpentanoyl)amino]-5-chloro-2-methoxybenzoic acid is sourced from PubChem (CID 61161027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).