3-[(2-chloro-3,4-dimethylbenzoyl)amino]-2-hydroxypropanoic acid

C12H14ClNO4 — CID 90395234

IUPAC3-[(2-chloro-3,4-dimethylbenzoyl)amino]-2-hydroxypropanoic acid
SMILESCc1ccc(C(=O)NCC(O)C(=O)O)c(Cl)c1C
InChIInChI=1S/C12H14ClNO4/c1-6-3-4-8(10(13)7(6)2)11(16)14-5-9(15)12(17)18/h3-4,9,15H,5H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyNAOCEEPENYRTJG-UHFFFAOYSA-N
MW271.70 g/mol
LogP1.13
Rot. Bonds4

About 3-[(2-chloro-3,4-dimethylbenzoyl)amino]-2-hydroxypropanoic acid

3-[(2-chloro-3,4-dimethylbenzoyl)amino]-2-hydroxypropanoic acid (PubChem CID 90395234) has the molecular formula C12H14ClNO4 and a molecular weight of 271.70 g/mol. Its IUPAC name is 3-[(2-chloro-3,4-dimethylbenzoyl)amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[(2-chloro-3,4-dimethylbenzoyl)amino]-2-hydroxypropanoic acid
PubChem CID90395234
Molecular FormulaC12H14ClNO4
Molecular Weight271.70 g/mol
Exact Mass271.06
IUPAC Name3-[(2-chloro-3,4-dimethylbenzoyl)amino]-2-hydroxypropanoic acid
SMILESCc1ccc(C(=O)NCC(O)C(=O)O)c(Cl)c1C
InChIInChI=1S/C12H14ClNO4/c1-6-3-4-8(10(13)7(6)2)11(16)14-5-9(15)12(17)18/h3-4,9,15H,5H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyNAOCEEPENYRTJG-UHFFFAOYSA-N
XLogP1.13
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-[(2-chloro-3-methylbenzoyl)amino]-2-hydroxypropanoic acid
CID 107833154
(2S)-3-[(3-bromo-2-chlorobenzoyl)amino]-2-hydroxypropanoic acid
CID 107833301
CID 90395211
CID 90395211
(2S)-3-[(4-bromo-2-chlorobenzoyl)amino]-2-hydroxypropanoic acid
CID 107833572
2-hydroxy-3-[(2,3,4,5,6-pentamethylbenzoyl)amino]propanoic acid
CID 66168135
(2S)-3-[(2-chloro-5-methylsulfanylbenzoyl)amino]-2-hydroxypropanoic acid
CID 114006398
2-[(2-carboxy-2-hydroxyethyl)carbamoyl]benzoic acid
CID 151828721
3-[(3-fluoro-4-methylbenzoyl)amino]-2-hydroxypropanoic acid
CID 66166822
(2S)-3-[(3-fluoro-4-methylbenzoyl)amino]-2-hydroxypropanoic acid
CID 107833177
(2S)-3-[(2,4-difluorobenzoyl)amino]-2-hydroxypropanoic acid
CID 107833479
3-[(2,4-dibromobenzoyl)amino]-2-hydroxypropanoic acid
CID 107938123
2-hydroxy-3-[(2-methyl-3-nitrobenzoyl)amino]propanoic acid
CID 66167701

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-3,4-dimethylbenzoyl)amino]-2-hydroxypropanoic acid?
The IUPAC name of 3-[(2-chloro-3,4-dimethylbenzoyl)amino]-2-hydroxypropanoic acid (CID 90395234) is 3-[(2-chloro-3,4-dimethylbenzoyl)amino]-2-hydroxypropanoic acid.
What is the SMILES notation for 3-[(2-chloro-3,4-dimethylbenzoyl)amino]-2-hydroxypropanoic acid?
The canonical SMILES for 3-[(2-chloro-3,4-dimethylbenzoyl)amino]-2-hydroxypropanoic acid is Cc1ccc(C(=O)NCC(O)C(=O)O)c(Cl)c1C.
What is the InChIKey of 3-[(2-chloro-3,4-dimethylbenzoyl)amino]-2-hydroxypropanoic acid?
The InChIKey is NAOCEEPENYRTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4/c1-6-3-4-8(10(13)7(6)2)11(16)14-5-9(15)12(17)18/h3-4,9,15H,5H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 3-[(2-chloro-3,4-dimethylbenzoyl)amino]-2-hydroxypropanoic acid?
3-[(2-chloro-3,4-dimethylbenzoyl)amino]-2-hydroxypropanoic acid has a molecular weight of 271.70 g/mol, XLogP of 1.13, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-3,4-dimethylbenzoyl)amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 90395234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).