3-[(2-chlorobenzoyl)-methylamino]butanoic acid

C12H14ClNO3 — CID 82482408

IUPAC3-[(2-chlorobenzoyl)-methylamino]butanoic acid
SMILESCC(CC(=O)O)N(C)C(=O)c1ccccc1Cl
InChIInChI=1S/C12H14ClNO3/c1-8(7-11(15)16)14(2)12(17)9-5-3-4-6-10(9)13/h3-6,8H,7H2,1-2H3,(H,15,16)
InChIKeyWLQKJGGJIHBAPK-UHFFFAOYSA-N
MW255.70 g/mol
LogP2.28
Rot. Bonds4

About 3-[(2-chlorobenzoyl)-methylamino]butanoic acid

3-[(2-chlorobenzoyl)-methylamino]butanoic acid (PubChem CID 82482408) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is 3-[(2-chlorobenzoyl)-methylamino]butanoic acid.

Molecular Properties

Compound Name3-[(2-chlorobenzoyl)-methylamino]butanoic acid
PubChem CID82482408
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Name3-[(2-chlorobenzoyl)-methylamino]butanoic acid
SMILESCC(CC(=O)O)N(C)C(=O)c1ccccc1Cl
InChIInChI=1S/C12H14ClNO3/c1-8(7-11(15)16)14(2)12(17)9-5-3-4-6-10(9)13/h3-6,8H,7H2,1-2H3,(H,15,16)
InChIKeyWLQKJGGJIHBAPK-UHFFFAOYSA-N
XLogP2.28
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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

(3S)-3-[benzoyl(methyl)amino]butanoic acid
CID 98014257
2-[(2-chlorobenzoyl)-methylamino]propanoic acid
CID 62626876
3-[(3-chlorofuran-2-carbonyl)-methylamino]butanoic acid
CID 110836862
N,N-di(butan-2-yl)-2-chlorobenzamide
CID 4225702
3-[(5-chlorothiophene-2-carbonyl)-methylamino]butanoic acid
CID 110836897
2-chloro-N-[1-(2-methoxyphenyl)ethyl]-N-methylbenzamide
CID 75806999
3-[(5-chlorofuran-2-carbonyl)-methylamino]butanoic acid
CID 110836895
2-chloro-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbenzamide
CID 61044537
2-[(2-chlorobenzoyl)-methylamino]-4-sulfanylbutanoic acid
CID 22216809
3-chloro-2-fluoro-N-(1-hydroxypropan-2-yl)-N-methylbenzamide
CID 115869389
2-[1-hydroxypropan-2-yl(methyl)carbamoyl]benzoic acid
CID 50877497
2-chloro-N-methyl-N-(1-thiophen-2-ylethyl)benzamide
CID 134796514

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorobenzoyl)-methylamino]butanoic acid?
The IUPAC name of 3-[(2-chlorobenzoyl)-methylamino]butanoic acid (CID 82482408) is 3-[(2-chlorobenzoyl)-methylamino]butanoic acid.
What is the SMILES notation for 3-[(2-chlorobenzoyl)-methylamino]butanoic acid?
The canonical SMILES for 3-[(2-chlorobenzoyl)-methylamino]butanoic acid is CC(CC(=O)O)N(C)C(=O)c1ccccc1Cl.
What is the InChIKey of 3-[(2-chlorobenzoyl)-methylamino]butanoic acid?
The InChIKey is WLQKJGGJIHBAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-8(7-11(15)16)14(2)12(17)9-5-3-4-6-10(9)13/h3-6,8H,7H2,1-2H3,(H,15,16).
What are the key properties of 3-[(2-chlorobenzoyl)-methylamino]butanoic acid?
3-[(2-chlorobenzoyl)-methylamino]butanoic acid has a molecular weight of 255.70 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorobenzoyl)-methylamino]butanoic acid is sourced from PubChem (CID 82482408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).