4-[acetyl-[(2-chlorophenyl)methyl]amino]butanoic acid

C13H16ClNO3 — CID 39369198

IUPAC4-[acetyl-[(2-chlorophenyl)methyl]amino]butanoic acid
SMILESCC(=O)N(CCCC(=O)O)Cc1ccccc1Cl
InChIInChI=1S/C13H16ClNO3/c1-10(16)15(8-4-7-13(17)18)9-11-5-2-3-6-12(11)14/h2-3,5-6H,4,7-9H2,1H3,(H,17,18)
InChIKeyRUBVMQVLTJNJHU-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.55
Rot. Bonds6

About 4-[acetyl-[(2-chlorophenyl)methyl]amino]butanoic acid

4-[acetyl-[(2-chlorophenyl)methyl]amino]butanoic acid (PubChem CID 39369198) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 4-[acetyl-[(2-chlorophenyl)methyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[acetyl-[(2-chlorophenyl)methyl]amino]butanoic acid
PubChem CID39369198
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name4-[acetyl-[(2-chlorophenyl)methyl]amino]butanoic acid
SMILESCC(=O)N(CCCC(=O)O)Cc1ccccc1Cl
InChIInChI=1S/C13H16ClNO3/c1-10(16)15(8-4-7-13(17)18)9-11-5-2-3-6-12(11)14/h2-3,5-6H,4,7-9H2,1H3,(H,17,18)
InChIKeyRUBVMQVLTJNJHU-UHFFFAOYSA-N
XLogP2.55
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[acetyl(benzyl)amino]butanoic acid
CID 92930357
3-[(2-chlorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid
CID 82326207
3-[(2-chlorophenyl)methyl-(2-methylprop-2-enyl)amino]propanoic acid
CID 82329777
3-[acetyl-[(2-fluorophenyl)methyl]amino]propanoic acid
CID 82044377
N-[2-[acetyl-[(2-chlorophenyl)methyl]amino]ethyl]-2,2-dimethylpropanamide
CID 113054741
3-[acetyl-[(2-chlorophenyl)methyl]amino]-N-(2,6-dimethylphenyl)propanamide
CID 113119485
3-[[(2-chlorophenyl)methyl-methylcarbamoyl]-methylamino]propanoic acid
CID 61415066
4-[[2-(2-chlorophenyl)acetyl]-propan-2-ylamino]butanoic acid
CID 60825695
3-[(2-chlorophenyl)methyl-(3-oxobutan-2-yl)amino]propanoic acid
CID 82329344
3-[acetyl-[(2-chlorophenyl)methyl]amino]-N-(2-fluorophenyl)propanamide
CID 113119498
3-[acetyl-[(2-chlorophenyl)methyl]amino]-N-(3,5-dimethylphenyl)propanamide
CID 113119484
N-[2-[acetyl-[(2-chlorophenyl)methyl]amino]ethyl]-2-(4-chlorophenyl)acetamide
CID 113054765

Frequently Asked Questions

What is the IUPAC name of 4-[acetyl-[(2-chlorophenyl)methyl]amino]butanoic acid?
The IUPAC name of 4-[acetyl-[(2-chlorophenyl)methyl]amino]butanoic acid (CID 39369198) is 4-[acetyl-[(2-chlorophenyl)methyl]amino]butanoic acid.
What is the SMILES notation for 4-[acetyl-[(2-chlorophenyl)methyl]amino]butanoic acid?
The canonical SMILES for 4-[acetyl-[(2-chlorophenyl)methyl]amino]butanoic acid is CC(=O)N(CCCC(=O)O)Cc1ccccc1Cl.
What is the InChIKey of 4-[acetyl-[(2-chlorophenyl)methyl]amino]butanoic acid?
The InChIKey is RUBVMQVLTJNJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-10(16)15(8-4-7-13(17)18)9-11-5-2-3-6-12(11)14/h2-3,5-6H,4,7-9H2,1H3,(H,17,18).
What are the key properties of 4-[acetyl-[(2-chlorophenyl)methyl]amino]butanoic acid?
4-[acetyl-[(2-chlorophenyl)methyl]amino]butanoic acid has a molecular weight of 269.73 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[acetyl-[(2-chlorophenyl)methyl]amino]butanoic acid is sourced from PubChem (CID 39369198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).