(2S)-2-[(2-chloro-4-methylbenzoyl)amino]hexanoic acid

C14H18ClNO3 — CID 107144325

IUPAC(2S)-2-[(2-chloro-4-methylbenzoyl)amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)c1ccc(C)cc1Cl)C(=O)O
InChIInChI=1S/C14H18ClNO3/c1-3-4-5-12(14(18)19)16-13(17)10-7-6-9(2)8-11(10)15/h6-8,12H,3-5H2,1-2H3,(H,16,17)(H,18,19)/t12-/m0/s1
InChIKeyVKFYYMYDIDBCAD-LBPRGKRZSA-N
MW283.75 g/mol
LogP3.02
Rot. Bonds6

About (2S)-2-[(2-chloro-4-methylbenzoyl)amino]hexanoic acid

(2S)-2-[(2-chloro-4-methylbenzoyl)amino]hexanoic acid (PubChem CID 107144325) has the molecular formula C14H18ClNO3 and a molecular weight of 283.75 g/mol. Its IUPAC name is (2S)-2-[(2-chloro-4-methylbenzoyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-chloro-4-methylbenzoyl)amino]hexanoic acid
PubChem CID107144325
Molecular FormulaC14H18ClNO3
Molecular Weight283.75 g/mol
Exact Mass283.10
IUPAC Name(2S)-2-[(2-chloro-4-methylbenzoyl)amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)c1ccc(C)cc1Cl)C(=O)O
InChIInChI=1S/C14H18ClNO3/c1-3-4-5-12(14(18)19)16-13(17)10-7-6-9(2)8-11(10)15/h6-8,12H,3-5H2,1-2H3,(H,16,17)(H,18,19)/t12-/m0/s1
InChIKeyVKFYYMYDIDBCAD-LBPRGKRZSA-N
XLogP3.02
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.75
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-hydroxy-5-methylbenzoyl)amino]hexanoic acid
CID 43469944
(2S)-2-[(2-fluoro-5-methylbenzoyl)amino]hexanoic acid
CID 107144143
(2S)-2-[(2-chloro-5-hydroxybenzoyl)amino]hexanoic acid
CID 107144107
2-[(2-chloro-4-methylphenyl)carbamoylamino]hexanoic acid
CID 61196684
N-(1-amino-1-sulfanylidenepentan-2-yl)-2-chloro-4-methylbenzamide
CID 106861270
2-(2-chloro-5-methylanilino)hexanoic acid
CID 107636534
(2R)-2-[(2-hydroxy-5-methylbenzoyl)amino]pentanoic acid
CID 107563235
2-[(5-bromo-2-hydroxybenzoyl)amino]hexanoic acid
CID 107729294
2-[[(2-chloro-4-methylbenzoyl)amino]methyl]pentanoic acid
CID 106860607
(2R)-2-[(2-chloro-4-methylbenzoyl)amino]-3-methylbutanoic acid
CID 106860616
2-chloro-4-methyl-N-pentylbenzamide
CID 99835956
2-chloro-N-(4-chlorobutan-2-yl)-4-methylbenzamide
CID 106863994

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloro-4-methylbenzoyl)amino]hexanoic acid?
The IUPAC name of (2S)-2-[(2-chloro-4-methylbenzoyl)amino]hexanoic acid (CID 107144325) is (2S)-2-[(2-chloro-4-methylbenzoyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[(2-chloro-4-methylbenzoyl)amino]hexanoic acid?
The canonical SMILES for (2S)-2-[(2-chloro-4-methylbenzoyl)amino]hexanoic acid is CCCC[C@H](NC(=O)c1ccc(C)cc1Cl)C(=O)O.
What is the InChIKey of (2S)-2-[(2-chloro-4-methylbenzoyl)amino]hexanoic acid?
The InChIKey is VKFYYMYDIDBCAD-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18ClNO3/c1-3-4-5-12(14(18)19)16-13(17)10-7-6-9(2)8-11(10)15/h6-8,12H,3-5H2,1-2H3,(H,16,17)(H,18,19)/t12-/m0/s1.
What are the key properties of (2S)-2-[(2-chloro-4-methylbenzoyl)amino]hexanoic acid?
(2S)-2-[(2-chloro-4-methylbenzoyl)amino]hexanoic acid has a molecular weight of 283.75 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chloro-4-methylbenzoyl)amino]hexanoic acid is sourced from PubChem (CID 107144325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).