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

C14H19NO3 — CID 42255568

IUPAC(2S)-2-[(3,4-dimethylbenzoyl)amino]-3-methylbutanoic acid
SMILESCc1ccc(C(=O)N[C@H](C(=O)O)C(C)C)cc1C
InChIInChI=1S/C14H19NO3/c1-8(2)12(14(17)18)15-13(16)11-6-5-9(3)10(4)7-11/h5-8,12H,1-4H3,(H,15,16)(H,17,18)/t12-/m0/s1
InChIKeyMNLXICFSUZLSLP-LBPRGKRZSA-N
MW249.31 g/mol
LogP2.14
Rot. Bonds4

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

(2S)-2-[(3,4-dimethylbenzoyl)amino]-3-methylbutanoic acid (PubChem CID 42255568) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is (2S)-2-[(3,4-dimethylbenzoyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3,4-dimethylbenzoyl)amino]-3-methylbutanoic acid
PubChem CID42255568
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name(2S)-2-[(3,4-dimethylbenzoyl)amino]-3-methylbutanoic acid
SMILESCc1ccc(C(=O)N[C@H](C(=O)O)C(C)C)cc1C
InChIInChI=1S/C14H19NO3/c1-8(2)12(14(17)18)15-13(16)11-6-5-9(3)10(4)7-11/h5-8,12H,1-4H3,(H,15,16)(H,17,18)/t12-/m0/s1
InChIKeyMNLXICFSUZLSLP-LBPRGKRZSA-N
XLogP2.14
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-fluoro-3-methylbenzoyl)amino]-3-methylbutanoic acid
CID 63210063
(2S)-2-[(3-benzamido-4-methylbenzoyl)amino]-3-methylbutanoic acid
CID 119360446
(2S)-2-[(3,4-dichlorobenzoyl)amino]-3-methylbutanoic acid
CID 42255555
(2S)-2-[(3,4-difluorobenzoyl)amino]-3-methylbutanoic acid
CID 42255657
2-[(3-bromo-4-methoxybenzoyl)amino]-3-methylbutanoic acid
CID 43241906
3-[(3,4-dimethylbenzoyl)amino]butanoic acid
CID 18370046
(2S,3R)-2-[(3-amino-4-methylbenzoyl)amino]-3-hydroxybutanoic acid
CID 104965391
(2R)-3-methyl-2-(quinoxaline-6-carbonylamino)butanoic acid
CID 79010985
(2R)-3-methyl-2-[(2-methylpyridine-4-carbonyl)amino]butanoic acid
CID 106752669
3-amino-N-(1-amino-3-methyl-1-oxobutan-2-yl)-4-methylbenzamide
CID 113266675
(2S)-2-[(4-carbamoylbenzoyl)amino]-3-methylbutanoic acid
CID 61137378
N-(diaminomethyl)-3,4-dimethylbenzamide
CID 154522714

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,4-dimethylbenzoyl)amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(3,4-dimethylbenzoyl)amino]-3-methylbutanoic acid (CID 42255568) is (2S)-2-[(3,4-dimethylbenzoyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(3,4-dimethylbenzoyl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(3,4-dimethylbenzoyl)amino]-3-methylbutanoic acid is Cc1ccc(C(=O)N[C@H](C(=O)O)C(C)C)cc1C.
What is the InChIKey of (2S)-2-[(3,4-dimethylbenzoyl)amino]-3-methylbutanoic acid?
The InChIKey is MNLXICFSUZLSLP-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19NO3/c1-8(2)12(14(17)18)15-13(16)11-6-5-9(3)10(4)7-11/h5-8,12H,1-4H3,(H,15,16)(H,17,18)/t12-/m0/s1.
What are the key properties of (2S)-2-[(3,4-dimethylbenzoyl)amino]-3-methylbutanoic acid?
(2S)-2-[(3,4-dimethylbenzoyl)amino]-3-methylbutanoic acid has a molecular weight of 249.31 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,4-dimethylbenzoyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 42255568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).