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

C12H15ClN2O5 — CID 106112325

IUPAC4-[(3-amino-2-methoxypropanoyl)amino]-5-chloro-2-methoxybenzoic acid
SMILESCOc1cc(NC(=O)C(CN)OC)c(Cl)cc1C(=O)O
InChIInChI=1S/C12H15ClN2O5/c1-19-9-4-8(7(13)3-6(9)12(17)18)15-11(16)10(5-14)20-2/h3-4,10H,5,14H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyNEFUKWVFIHDCBC-UHFFFAOYSA-N
MW302.71 g/mol
LogP0.96
Rot. Bonds6

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

4-[(3-amino-2-methoxypropanoyl)amino]-5-chloro-2-methoxybenzoic acid (PubChem CID 106112325) has the molecular formula C12H15ClN2O5 and a molecular weight of 302.71 g/mol. Its IUPAC name is 4-[(3-amino-2-methoxypropanoyl)amino]-5-chloro-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[(3-amino-2-methoxypropanoyl)amino]-5-chloro-2-methoxybenzoic acid
PubChem CID106112325
Molecular FormulaC12H15ClN2O5
Molecular Weight302.71 g/mol
Exact Mass302.07
IUPAC Name4-[(3-amino-2-methoxypropanoyl)amino]-5-chloro-2-methoxybenzoic acid
SMILESCOc1cc(NC(=O)C(CN)OC)c(Cl)cc1C(=O)O
InChIInChI=1S/C12H15ClN2O5/c1-19-9-4-8(7(13)3-6(9)12(17)18)15-11(16)10(5-14)20-2/h3-4,10H,5,14H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyNEFUKWVFIHDCBC-UHFFFAOYSA-N
XLogP0.96
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.71
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2-amino-3-carboxypropanoyl)amino]-5-chloro-2-methoxybenzoic acid
CID 64896328
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
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
5-chloro-2-methoxy-4-(2-methylsulfonylpropanoylamino)benzoic acid
CID 104517466
5-chloro-2-methoxy-4-(2-methylprop-2-enylcarbamoylamino)benzoic acid
CID 114618222
5-chloro-4-(cyclopropylmethylcarbamoylamino)-2-methoxybenzoic acid
CID 61182662
5-chloro-2-methoxy-4-[(2-methoxy-2-methylpropanoyl)amino]benzoic acid
CID 103018243
5-chloro-2-methoxy-4-(pentylcarbamoylamino)benzoic acid
CID 61182726
4-benzamido-5-chloro-2-methoxybenzoic acid
CID 43405427
2-(aminomethyl)-N-(2-chloro-4,5-dimethoxyphenyl)butanamide
CID 65225390

Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-2-methoxypropanoyl)amino]-5-chloro-2-methoxybenzoic acid?
The IUPAC name of 4-[(3-amino-2-methoxypropanoyl)amino]-5-chloro-2-methoxybenzoic acid (CID 106112325) is 4-[(3-amino-2-methoxypropanoyl)amino]-5-chloro-2-methoxybenzoic acid.
What is the SMILES notation for 4-[(3-amino-2-methoxypropanoyl)amino]-5-chloro-2-methoxybenzoic acid?
The canonical SMILES for 4-[(3-amino-2-methoxypropanoyl)amino]-5-chloro-2-methoxybenzoic acid is COc1cc(NC(=O)C(CN)OC)c(Cl)cc1C(=O)O.
What is the InChIKey of 4-[(3-amino-2-methoxypropanoyl)amino]-5-chloro-2-methoxybenzoic acid?
The InChIKey is NEFUKWVFIHDCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O5/c1-19-9-4-8(7(13)3-6(9)12(17)18)15-11(16)10(5-14)20-2/h3-4,10H,5,14H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 4-[(3-amino-2-methoxypropanoyl)amino]-5-chloro-2-methoxybenzoic acid?
4-[(3-amino-2-methoxypropanoyl)amino]-5-chloro-2-methoxybenzoic acid has a molecular weight of 302.71 g/mol, XLogP of 0.96, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-2-methoxypropanoyl)amino]-5-chloro-2-methoxybenzoic acid is sourced from PubChem (CID 106112325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).