3-[(5-acetamido-2-chlorobenzoyl)-methylamino]propanoic acid

C13H15ClN2O4 — CID 119362546

IUPAC3-[(5-acetamido-2-chlorobenzoyl)-methylamino]propanoic acid
SMILESCC(=O)Nc1ccc(Cl)c(C(=O)N(C)CCC(=O)O)c1
InChIInChI=1S/C13H15ClN2O4/c1-8(17)15-9-3-4-11(14)10(7-9)13(20)16(2)6-5-12(18)19/h3-4,7H,5-6H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyISWSDPYARFTQFA-UHFFFAOYSA-N
MW298.73 g/mol
LogP1.85
Rot. Bonds5

About 3-[(5-acetamido-2-chlorobenzoyl)-methylamino]propanoic acid

3-[(5-acetamido-2-chlorobenzoyl)-methylamino]propanoic acid (PubChem CID 119362546) has the molecular formula C13H15ClN2O4 and a molecular weight of 298.73 g/mol. Its IUPAC name is 3-[(5-acetamido-2-chlorobenzoyl)-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(5-acetamido-2-chlorobenzoyl)-methylamino]propanoic acid
PubChem CID119362546
Molecular FormulaC13H15ClN2O4
Molecular Weight298.73 g/mol
Exact Mass298.07
IUPAC Name3-[(5-acetamido-2-chlorobenzoyl)-methylamino]propanoic acid
SMILESCC(=O)Nc1ccc(Cl)c(C(=O)N(C)CCC(=O)O)c1
InChIInChI=1S/C13H15ClN2O4/c1-8(17)15-9-3-4-11(14)10(7-9)13(20)16(2)6-5-12(18)19/h3-4,7H,5-6H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyISWSDPYARFTQFA-UHFFFAOYSA-N
XLogP1.85
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[4-chloro-3-[ethyl(propan-2-yl)carbamoyl]phenyl]carbamoyl-methylamino]propanoic acid
CID 122091945
3-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]propanoic acid
CID 60704303
2-[[5-(tert-butylcarbamoylamino)-2-chlorobenzoyl]-methylamino]acetic acid
CID 119172148
5-acetamido-2-fluoro-N-(2-hydroxyethyl)-N-methylbenzamide
CID 110902888
3-[[3-chloro-4-(propylcarbamoyl)phenyl]carbamoyl-methylamino]propanoic acid
CID 122077547
N-[4-chloro-3-(dimethylamino)phenyl]acetamide
CID 19857498
4-(3-acetamido-4-chloroanilino)-4-oxobutanoic acid
CID 881020
5-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-2-chlorobenzoic acid
CID 61197673
5-amino-2-chloro-N-methyl-N-[3-(methylamino)-3-oxopropyl]benzamide
CID 106913729
3-[(2,4-dihydroxybenzoyl)-methylamino]propanoic acid
CID 60989735
4-[(2-chlorobenzoyl)-methylamino]butanoic acid
CID 43090074
3-[(4-chloro-2-ethylsulfanylbenzoyl)-methylamino]propanoic acid
CID 120687386

Frequently Asked Questions

What is the IUPAC name of 3-[(5-acetamido-2-chlorobenzoyl)-methylamino]propanoic acid?
The IUPAC name of 3-[(5-acetamido-2-chlorobenzoyl)-methylamino]propanoic acid (CID 119362546) is 3-[(5-acetamido-2-chlorobenzoyl)-methylamino]propanoic acid.
What is the SMILES notation for 3-[(5-acetamido-2-chlorobenzoyl)-methylamino]propanoic acid?
The canonical SMILES for 3-[(5-acetamido-2-chlorobenzoyl)-methylamino]propanoic acid is CC(=O)Nc1ccc(Cl)c(C(=O)N(C)CCC(=O)O)c1.
What is the InChIKey of 3-[(5-acetamido-2-chlorobenzoyl)-methylamino]propanoic acid?
The InChIKey is ISWSDPYARFTQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O4/c1-8(17)15-9-3-4-11(14)10(7-9)13(20)16(2)6-5-12(18)19/h3-4,7H,5-6H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 3-[(5-acetamido-2-chlorobenzoyl)-methylamino]propanoic acid?
3-[(5-acetamido-2-chlorobenzoyl)-methylamino]propanoic acid has a molecular weight of 298.73 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-acetamido-2-chlorobenzoyl)-methylamino]propanoic acid is sourced from PubChem (CID 119362546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).