4-[(2-amino-3-methoxypropanoyl)amino]-3-chlorobenzoic acid

C11H13ClN2O4 — CID 81089429

IUPAC4-[(2-amino-3-methoxypropanoyl)amino]-3-chlorobenzoic acid
SMILESCOCC(N)C(=O)Nc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C11H13ClN2O4/c1-18-5-8(13)10(15)14-9-3-2-6(11(16)17)4-7(9)12/h2-4,8H,5,13H2,1H3,(H,14,15)(H,16,17)
InChIKeyHXZAXULKCPOXFQ-UHFFFAOYSA-N
MW272.69 g/mol
LogP0.95
Rot. Bonds5

About 4-[(2-amino-3-methoxypropanoyl)amino]-3-chlorobenzoic acid

4-[(2-amino-3-methoxypropanoyl)amino]-3-chlorobenzoic acid (PubChem CID 81089429) has the molecular formula C11H13ClN2O4 and a molecular weight of 272.69 g/mol. Its IUPAC name is 4-[(2-amino-3-methoxypropanoyl)amino]-3-chlorobenzoic acid.

Molecular Properties

Compound Name4-[(2-amino-3-methoxypropanoyl)amino]-3-chlorobenzoic acid
PubChem CID81089429
Molecular FormulaC11H13ClN2O4
Molecular Weight272.69 g/mol
Exact Mass272.06
IUPAC Name4-[(2-amino-3-methoxypropanoyl)amino]-3-chlorobenzoic acid
SMILESCOCC(N)C(=O)Nc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C11H13ClN2O4/c1-18-5-8(13)10(15)14-9-3-2-6(11(16)17)4-7(9)12/h2-4,8H,5,13H2,1H3,(H,14,15)(H,16,17)
InChIKeyHXZAXULKCPOXFQ-UHFFFAOYSA-N
XLogP0.95
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.69
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-amino-3-methoxypropanoyl)amino]benzoic acid
CID 81088494
4-[2-(aminomethyl)butanoylamino]-3-chlorobenzoic acid
CID 65228370
4-[[(2S)-2-amino-2-phenylacetyl]amino]-3-chlorobenzoic acid
CID 103869601
2-amino-N-(4-chloro-2,5-dimethoxyphenyl)-3-methoxypropanamide
CID 81081918
2-amino-N-(2-chloro-4-fluorophenyl)-4-methoxybutanamide
CID 55081012
3-chloro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid
CID 106162697
2-amino-N-(2,4-dimethylphenyl)-3-methoxypropanamide
CID 81082397
3-[[(2S)-2-aminopentanoyl]amino]-4-chlorobenzoic acid
CID 103869558
2-(4-carbamoyl-2-chloroanilino)-3-methoxypropanoic acid
CID 81078412
ethyl 4-[(2-amino-3-methoxypropanoyl)amino]-3-bromobenzoate
CID 81082689
2-[2-[(2-amino-3-methoxypropanoyl)amino]phenyl]acetic acid
CID 81088004
3-chloro-4-(3,3-dimethylbutan-2-ylcarbamoylamino)benzoic acid
CID 104829282

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-3-methoxypropanoyl)amino]-3-chlorobenzoic acid?
The IUPAC name of 4-[(2-amino-3-methoxypropanoyl)amino]-3-chlorobenzoic acid (CID 81089429) is 4-[(2-amino-3-methoxypropanoyl)amino]-3-chlorobenzoic acid.
What is the SMILES notation for 4-[(2-amino-3-methoxypropanoyl)amino]-3-chlorobenzoic acid?
The canonical SMILES for 4-[(2-amino-3-methoxypropanoyl)amino]-3-chlorobenzoic acid is COCC(N)C(=O)Nc1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 4-[(2-amino-3-methoxypropanoyl)amino]-3-chlorobenzoic acid?
The InChIKey is HXZAXULKCPOXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O4/c1-18-5-8(13)10(15)14-9-3-2-6(11(16)17)4-7(9)12/h2-4,8H,5,13H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 4-[(2-amino-3-methoxypropanoyl)amino]-3-chlorobenzoic acid?
4-[(2-amino-3-methoxypropanoyl)amino]-3-chlorobenzoic acid has a molecular weight of 272.69 g/mol, XLogP of 0.95, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-3-methoxypropanoyl)amino]-3-chlorobenzoic acid is sourced from PubChem (CID 81089429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).