4-[(2-chlorobenzoyl)-methylamino]butanoic acid

C12H14ClNO3 — CID 43090074

IUPAC4-[(2-chlorobenzoyl)-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)c1ccccc1Cl
InChIInChI=1S/C12H14ClNO3/c1-14(8-4-7-11(15)16)12(17)9-5-2-3-6-10(9)13/h2-3,5-6H,4,7-8H2,1H3,(H,15,16)
InChIKeyNMAJITYAXJDMHT-UHFFFAOYSA-N
MW255.70 g/mol
LogP2.28
Rot. Bonds5

About 4-[(2-chlorobenzoyl)-methylamino]butanoic acid

4-[(2-chlorobenzoyl)-methylamino]butanoic acid (PubChem CID 43090074) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is 4-[(2-chlorobenzoyl)-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(2-chlorobenzoyl)-methylamino]butanoic acid
PubChem CID43090074
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Name4-[(2-chlorobenzoyl)-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)c1ccccc1Cl
InChIInChI=1S/C12H14ClNO3/c1-14(8-4-7-11(15)16)12(17)9-5-2-3-6-10(9)13/h2-3,5-6H,4,7-8H2,1H3,(H,15,16)
InChIKeyNMAJITYAXJDMHT-UHFFFAOYSA-N
XLogP2.28
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2-iodo-3-methylbenzoyl)-methylamino]butanoic acid
CID 103790174
3-[(2-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]propanoic acid
CID 82325321
4-[2-(2-chlorophenoxy)propanoyl-methylamino]butanoic acid
CID 43359977
4-[methyl-(2-prop-2-enoxybenzoyl)amino]butanoic acid
CID 43360054
4-[[1-(2-chlorophenyl)triazole-4-carbonyl]-methylamino]butanoic acid
CID 119172878
4-[(3-chloro-4-iodobenzoyl)-methylamino]butanoic acid
CID 103803012
3-[[2-[(2-chlorobenzoyl)amino]acetyl]-methylamino]propanoic acid
CID 60988640
4-[methyl-(1-methylindole-3-carbonyl)amino]butanoic acid
CID 43360106
4-[methyl-(2-methyl-3-nitrobenzoyl)amino]butanoic acid
CID 43235387
4-[(5-chloro-4-iodo-2-methoxybenzoyl)-methylamino]butanoic acid
CID 43360141
3-[(2-chlorobenzoyl)-(2-hydroxyethyl)amino]propanoic acid
CID 82325307
3-[(2-chlorobenzoyl)-methylamino]-2,2-dimethylpropanoic acid
CID 166311566

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorobenzoyl)-methylamino]butanoic acid?
The IUPAC name of 4-[(2-chlorobenzoyl)-methylamino]butanoic acid (CID 43090074) is 4-[(2-chlorobenzoyl)-methylamino]butanoic acid.
What is the SMILES notation for 4-[(2-chlorobenzoyl)-methylamino]butanoic acid?
The canonical SMILES for 4-[(2-chlorobenzoyl)-methylamino]butanoic acid is CN(CCCC(=O)O)C(=O)c1ccccc1Cl.
What is the InChIKey of 4-[(2-chlorobenzoyl)-methylamino]butanoic acid?
The InChIKey is NMAJITYAXJDMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-14(8-4-7-11(15)16)12(17)9-5-2-3-6-10(9)13/h2-3,5-6H,4,7-8H2,1H3,(H,15,16).
What are the key properties of 4-[(2-chlorobenzoyl)-methylamino]butanoic acid?
4-[(2-chlorobenzoyl)-methylamino]butanoic acid has a molecular weight of 255.70 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorobenzoyl)-methylamino]butanoic acid is sourced from PubChem (CID 43090074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).