3-[[2-[(2-chlorobenzoyl)amino]acetyl]-methylamino]propanoic acid

C13H15ClN2O4 — CID 60988640

IUPAC3-[[2-[(2-chlorobenzoyl)amino]acetyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)CNC(=O)c1ccccc1Cl
InChIInChI=1S/C13H15ClN2O4/c1-16(7-6-12(18)19)11(17)8-15-13(20)9-4-2-3-5-10(9)14/h2-5H,6-8H2,1H3,(H,15,20)(H,18,19)
InChIKeyKOVATTGVSYZMMW-UHFFFAOYSA-N
MW298.73 g/mol
LogP1.00
Rot. Bonds6

About 3-[[2-[(2-chlorobenzoyl)amino]acetyl]-methylamino]propanoic acid

3-[[2-[(2-chlorobenzoyl)amino]acetyl]-methylamino]propanoic acid (PubChem CID 60988640) has the molecular formula C13H15ClN2O4 and a molecular weight of 298.73 g/mol. Its IUPAC name is 3-[[2-[(2-chlorobenzoyl)amino]acetyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[(2-chlorobenzoyl)amino]acetyl]-methylamino]propanoic acid
PubChem CID60988640
Molecular FormulaC13H15ClN2O4
Molecular Weight298.73 g/mol
Exact Mass298.07
IUPAC Name3-[[2-[(2-chlorobenzoyl)amino]acetyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)CNC(=O)c1ccccc1Cl
InChIInChI=1S/C13H15ClN2O4/c1-16(7-6-12(18)19)11(17)8-15-13(20)9-4-2-3-5-10(9)14/h2-5H,6-8H2,1H3,(H,15,20)(H,18,19)
InChIKeyKOVATTGVSYZMMW-UHFFFAOYSA-N
XLogP1.00
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-[2-[ethyl(methyl)amino]-2-oxoethyl]benzamide
CID 134063159
2-chloro-N-[2-[2-(2-chlorophenoxy)ethyl-methylamino]-2-oxoethyl]benzamide
CID 24551197
2-chloro-N-[2-[2-(4-chlorophenoxy)ethyl-methylamino]-2-oxoethyl]benzamide
CID 31190115
2-chloro-N-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]benzamide
CID 31182281
2-chloro-N-[3-[[2-(dimethylamino)-2-oxoethyl]amino]-3-oxopropyl]benzamide
CID 9480573
2-chloro-N-[2-[ethyl(2-hydroxyethyl)amino]-2-oxoethyl]benzamide
CID 60670695
N-[2-[(5-bromothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-2-chlorobenzamide
CID 9108735
4-[(2-chlorobenzoyl)-methylamino]butanoic acid
CID 43090074
2-[[2-[ethyl(methyl)amino]-2-oxoethyl]carbamoyl]benzoic acid
CID 114132536
3-[3-(2-chlorophenoxy)propanoyl-methylamino]propanoic acid
CID 60988513
N-[2-[benzyl(methyl)amino]-2-oxoethyl]-2-methylbenzamide
CID 51160864
4-[[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]-methylamino]butanoic acid
CID 119173026

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2-chlorobenzoyl)amino]acetyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[2-[(2-chlorobenzoyl)amino]acetyl]-methylamino]propanoic acid (CID 60988640) is 3-[[2-[(2-chlorobenzoyl)amino]acetyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[2-[(2-chlorobenzoyl)amino]acetyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[2-[(2-chlorobenzoyl)amino]acetyl]-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)CNC(=O)c1ccccc1Cl.
What is the InChIKey of 3-[[2-[(2-chlorobenzoyl)amino]acetyl]-methylamino]propanoic acid?
The InChIKey is KOVATTGVSYZMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O4/c1-16(7-6-12(18)19)11(17)8-15-13(20)9-4-2-3-5-10(9)14/h2-5H,6-8H2,1H3,(H,15,20)(H,18,19).
What are the key properties of 3-[[2-[(2-chlorobenzoyl)amino]acetyl]-methylamino]propanoic acid?
3-[[2-[(2-chlorobenzoyl)amino]acetyl]-methylamino]propanoic acid has a molecular weight of 298.73 g/mol, XLogP of 1.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2-chlorobenzoyl)amino]acetyl]-methylamino]propanoic acid is sourced from PubChem (CID 60988640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).