(2S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]-3,3-dimethylbutanoic acid

C16H23NO3 — CID 62553286

IUPAC(2S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]-3,3-dimethylbutanoic acid
SMILESCc1ccc(CC(=O)N[C@H](C(=O)O)C(C)(C)C)cc1C
InChIInChI=1S/C16H23NO3/c1-10-6-7-12(8-11(10)2)9-13(18)17-14(15(19)20)16(3,4)5/h6-8,14H,9H2,1-5H3,(H,17,18)(H,19,20)/t14-/m1/s1
InChIKeyWDBZVIUVDHLBBE-CQSZACIVSA-N
MW277.36 g/mol
LogP2.46
Rot. Bonds4

About (2S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]-3,3-dimethylbutanoic acid

(2S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]-3,3-dimethylbutanoic acid (PubChem CID 62553286) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is (2S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]-3,3-dimethylbutanoic acid
PubChem CID62553286
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name(2S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]-3,3-dimethylbutanoic acid
SMILESCc1ccc(CC(=O)N[C@H](C(=O)O)C(C)(C)C)cc1C
InChIInChI=1S/C16H23NO3/c1-10-6-7-12(8-11(10)2)9-13(18)17-14(15(19)20)16(3,4)5/h6-8,14H,9H2,1-5H3,(H,17,18)(H,19,20)/t14-/m1/s1
InChIKeyWDBZVIUVDHLBBE-CQSZACIVSA-N
XLogP2.46
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]-3,3-dimethylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[2-(2,5-dimethylphenyl)acetyl]amino]-3,3-dimethylbutanoic acid
CID 62538832
2-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-methylbutanoic acid
CID 60657023
2-[[2-(4-fluorophenyl)acetyl]amino]-3,3-dimethylbutanoic acid
CID 43467961
(2R)-2-[[2-(4-fluorophenyl)acetyl]amino]-3,3-dimethylbutanoic acid
CID 103926387
2-[[2-(3-aminophenyl)acetyl]amino]-3,3-dimethylbutanoic acid
CID 65350441
2-[[2-(4-ethoxyphenyl)acetyl]amino]-3,3-dimethylbutanoic acid
CID 43467461
(2S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]pentanedioic acid
CID 61142501
(2S)-3,3-dimethyl-2-[[2-(5-methylthiophen-2-yl)acetyl]amino]butanoic acid
CID 97324192
methyl (2S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-methylbutanoate
CID 18157841
(2S)-2-[3-(4-ethylphenyl)propanoylamino]-3,3-dimethylbutanoic acid
CID 61144373
N-(1-amino-2,3-dimethylbutan-2-yl)-2-(3,4-dimethylphenyl)acetamide
CID 81486693
(2S)-2-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-3,3-dimethylbutanoic acid
CID 61143813

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]-3,3-dimethylbutanoic acid (CID 62553286) is (2S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]-3,3-dimethylbutanoic acid is Cc1ccc(CC(=O)N[C@H](C(=O)O)C(C)(C)C)cc1C.
What is the InChIKey of (2S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]-3,3-dimethylbutanoic acid?
The InChIKey is WDBZVIUVDHLBBE-CQSZACIVSA-N. The full InChI is InChI=1S/C16H23NO3/c1-10-6-7-12(8-11(10)2)9-13(18)17-14(15(19)20)16(3,4)5/h6-8,14H,9H2,1-5H3,(H,17,18)(H,19,20)/t14-/m1/s1.
What are the key properties of (2S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]-3,3-dimethylbutanoic acid?
(2S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 277.36 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 62553286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).