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

C12H13ClN2O6 — CID 64896328

IUPAC4-[(2-amino-3-carboxypropanoyl)amino]-5-chloro-2-methoxybenzoic acid
SMILESCOc1cc(NC(=O)C(N)CC(=O)O)c(Cl)cc1C(=O)O
InChIInChI=1S/C12H13ClN2O6/c1-21-9-4-8(6(13)2-5(9)12(19)20)15-11(18)7(14)3-10(16)17/h2,4,7H,3,14H2,1H3,(H,15,18)(H,16,17)(H,19,20)
InChIKeyAMTVMEGVMNLNQG-UHFFFAOYSA-N
MW316.70 g/mol
LogP0.79
Rot. Bonds6

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

4-[(2-amino-3-carboxypropanoyl)amino]-5-chloro-2-methoxybenzoic acid (PubChem CID 64896328) has the molecular formula C12H13ClN2O6 and a molecular weight of 316.70 g/mol. Its IUPAC name is 4-[(2-amino-3-carboxypropanoyl)amino]-5-chloro-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[(2-amino-3-carboxypropanoyl)amino]-5-chloro-2-methoxybenzoic acid
PubChem CID64896328
Molecular FormulaC12H13ClN2O6
Molecular Weight316.70 g/mol
Exact Mass316.05
IUPAC Name4-[(2-amino-3-carboxypropanoyl)amino]-5-chloro-2-methoxybenzoic acid
SMILESCOc1cc(NC(=O)C(N)CC(=O)O)c(Cl)cc1C(=O)O
InChIInChI=1S/C12H13ClN2O6/c1-21-9-4-8(6(13)2-5(9)12(19)20)15-11(18)7(14)3-10(16)17/h2,4,7H,3,14H2,1H3,(H,15,18)(H,16,17)(H,19,20)
InChIKeyAMTVMEGVMNLNQG-UHFFFAOYSA-N
XLogP0.79
TPSA138.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.70
LogP ≤ 50.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-4-[(2,4-diamino-4-oxobutanoyl)amino]-2-methoxybenzoic acid
CID 61162189
4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-chloro-2-methoxybenzoic acid
CID 61162190
4-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-chloro-2-methoxybenzoic acid
CID 79012377
4-[(2-amino-3-methylpentanoyl)amino]-5-chloro-2-methoxybenzoic acid
CID 61161027
4-[(3-amino-2-methoxypropanoyl)amino]-5-chloro-2-methoxybenzoic acid
CID 106112325
3-amino-4-(4,5-dimethoxy-2-methylanilino)-4-oxobutanoic acid
CID 64895496
5-chloro-2-methoxy-4-(2-methylsulfonylpropanoylamino)benzoic acid
CID 104517466
2-[[(2R)-2-aminopentanoyl]amino]-4,5-dimethoxybenzoic acid
CID 103870871
5-chloro-4-(cyclopropylmethylcarbamoylamino)-2-methoxybenzoic acid
CID 61182662
5-chloro-2-methoxy-4-(2-methylprop-2-enylcarbamoylamino)benzoic acid
CID 114618222
3-amino-4-(3-bromo-5-chloro-2-methoxyanilino)-4-oxobutanoic acid
CID 64895692
5-chloro-4-(ethylsulfonylamino)-2-methoxybenzoic acid
CID 43405044

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-3-carboxypropanoyl)amino]-5-chloro-2-methoxybenzoic acid?
The IUPAC name of 4-[(2-amino-3-carboxypropanoyl)amino]-5-chloro-2-methoxybenzoic acid (CID 64896328) is 4-[(2-amino-3-carboxypropanoyl)amino]-5-chloro-2-methoxybenzoic acid.
What is the SMILES notation for 4-[(2-amino-3-carboxypropanoyl)amino]-5-chloro-2-methoxybenzoic acid?
The canonical SMILES for 4-[(2-amino-3-carboxypropanoyl)amino]-5-chloro-2-methoxybenzoic acid is COc1cc(NC(=O)C(N)CC(=O)O)c(Cl)cc1C(=O)O.
What is the InChIKey of 4-[(2-amino-3-carboxypropanoyl)amino]-5-chloro-2-methoxybenzoic acid?
The InChIKey is AMTVMEGVMNLNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O6/c1-21-9-4-8(6(13)2-5(9)12(19)20)15-11(18)7(14)3-10(16)17/h2,4,7H,3,14H2,1H3,(H,15,18)(H,16,17)(H,19,20).
What are the key properties of 4-[(2-amino-3-carboxypropanoyl)amino]-5-chloro-2-methoxybenzoic acid?
4-[(2-amino-3-carboxypropanoyl)amino]-5-chloro-2-methoxybenzoic acid has a molecular weight of 316.70 g/mol, XLogP of 0.79, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-3-carboxypropanoyl)amino]-5-chloro-2-methoxybenzoic acid is sourced from PubChem (CID 64896328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).