2-[(2-chloro-4,5-dimethylbenzoyl)amino]-3-methylbutanoic acid

C14H18ClNO3 — CID 120513273

IUPAC2-[(2-chloro-4,5-dimethylbenzoyl)amino]-3-methylbutanoic acid
SMILESCc1cc(Cl)c(C(=O)NC(C(=O)O)C(C)C)cc1C
InChIInChI=1S/C14H18ClNO3/c1-7(2)12(14(18)19)16-13(17)10-5-8(3)9(4)6-11(10)15/h5-7,12H,1-4H3,(H,16,17)(H,18,19)
InChIKeyFXUBGCQKTJIUHC-UHFFFAOYSA-N
MW283.75 g/mol
LogP2.80
Rot. Bonds4

About 2-[(2-chloro-4,5-dimethylbenzoyl)amino]-3-methylbutanoic acid

2-[(2-chloro-4,5-dimethylbenzoyl)amino]-3-methylbutanoic acid (PubChem CID 120513273) has the molecular formula C14H18ClNO3 and a molecular weight of 283.75 g/mol. Its IUPAC name is 2-[(2-chloro-4,5-dimethylbenzoyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(2-chloro-4,5-dimethylbenzoyl)amino]-3-methylbutanoic acid
PubChem CID120513273
Molecular FormulaC14H18ClNO3
Molecular Weight283.75 g/mol
Exact Mass283.10
IUPAC Name2-[(2-chloro-4,5-dimethylbenzoyl)amino]-3-methylbutanoic acid
SMILESCc1cc(Cl)c(C(=O)NC(C(=O)O)C(C)C)cc1C
InChIInChI=1S/C14H18ClNO3/c1-7(2)12(14(18)19)16-13(17)10-5-8(3)9(4)6-11(10)15/h5-7,12H,1-4H3,(H,16,17)(H,18,19)
InChIKeyFXUBGCQKTJIUHC-UHFFFAOYSA-N
XLogP2.80
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.75
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[(2-chloro-4-methylbenzoyl)amino]-3-methylbutanoic acid
CID 106860616
(2S)-2-[(2,4-dichloro-5-methylsulfanylbenzoyl)amino]-3-methylbutanoic acid
CID 119360130
(2R)-2-[(2,5-dichloropyridine-4-carbonyl)amino]-3-methylbutanoic acid
CID 114036881
(2R)-2-[(2-chloro-4-iodobenzoyl)amino]-3-methylbutanoic acid
CID 119368409
4-[(2-chloro-4,5-dimethylbenzoyl)amino]pentanoic acid
CID 120534855
2-[(2,5-dichlorothiophene-3-carbonyl)amino]-3-methylbutanoic acid
CID 103628563
3-methyl-2-[(4-methyl-1H-pyrrole-3-carbonyl)amino]butanoic acid
CID 119170260
(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoic acid
CID 2393671
2-[(2-chlorofuran-3-carbonyl)amino]-3-methylbutanoic acid
CID 106683293
(2S)-2-[(3,4-dimethylbenzoyl)amino]-3-methylbutanoic acid
CID 42255568
(2R)-2-[(2-methoxy-5-methylbenzoyl)amino]-3-methylbutanoic acid
CID 79010669
2-[(5-chloro-2-hydroxybenzoyl)amino]-3-methylbutanoic acid
CID 43185169

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4,5-dimethylbenzoyl)amino]-3-methylbutanoic acid?
The IUPAC name of 2-[(2-chloro-4,5-dimethylbenzoyl)amino]-3-methylbutanoic acid (CID 120513273) is 2-[(2-chloro-4,5-dimethylbenzoyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(2-chloro-4,5-dimethylbenzoyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(2-chloro-4,5-dimethylbenzoyl)amino]-3-methylbutanoic acid is Cc1cc(Cl)c(C(=O)NC(C(=O)O)C(C)C)cc1C.
What is the InChIKey of 2-[(2-chloro-4,5-dimethylbenzoyl)amino]-3-methylbutanoic acid?
The InChIKey is FXUBGCQKTJIUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3/c1-7(2)12(14(18)19)16-13(17)10-5-8(3)9(4)6-11(10)15/h5-7,12H,1-4H3,(H,16,17)(H,18,19).
What are the key properties of 2-[(2-chloro-4,5-dimethylbenzoyl)amino]-3-methylbutanoic acid?
2-[(2-chloro-4,5-dimethylbenzoyl)amino]-3-methylbutanoic acid has a molecular weight of 283.75 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4,5-dimethylbenzoyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 120513273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).