(2S)-2-(2,5-dimethylanilino)-3-methylbutanoic acid

C13H19NO2 — CID 15383893

IUPAC(2S)-2-(2,5-dimethylanilino)-3-methylbutanoic acid
SMILESCc1ccc(C)c(N[C@H](C(=O)O)C(C)C)c1
InChIInChI=1S/C13H19NO2/c1-8(2)12(13(15)16)14-11-7-9(3)5-6-10(11)4/h5-8,12,14H,1-4H3,(H,15,16)/t12-/m0/s1
InChIKeyHQNSXFSUKMDYHS-LBPRGKRZSA-N
MW221.30 g/mol
LogP2.82
Rot. Bonds4

About (2S)-2-(2,5-dimethylanilino)-3-methylbutanoic acid

(2S)-2-(2,5-dimethylanilino)-3-methylbutanoic acid (PubChem CID 15383893) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is (2S)-2-(2,5-dimethylanilino)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(2,5-dimethylanilino)-3-methylbutanoic acid
PubChem CID15383893
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name(2S)-2-(2,5-dimethylanilino)-3-methylbutanoic acid
SMILESCc1ccc(C)c(N[C@H](C(=O)O)C(C)C)c1
InChIInChI=1S/C13H19NO2/c1-8(2)12(13(15)16)14-11-7-9(3)5-6-10(11)4/h5-8,12,14H,1-4H3,(H,15,16)/t12-/m0/s1
InChIKeyHQNSXFSUKMDYHS-LBPRGKRZSA-N
XLogP2.82
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[(2,5-dimethylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 79010334
2-(4-amino-2,5-dimethylanilino)-3-methylbutanoic acid
CID 133230852
3-amino-2-(2,5-dimethylanilino)propanoic acid
CID 130492136
2-(4-bromo-5-fluoro-2-methylanilino)-3-methylbutanoic acid
CID 103267519
(2S)-3-methyl-2-[2-methyl-4-(trifluoromethyl)anilino]butanoic acid
CID 54398111
(2S)-2-(2,5-dimethylanilino)-4-oxo-4-phenylbutanoic acid
CID 748199
3-methyl-2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]anilino]butanoic acid
CID 82539311
2-(2,4-dimethylanilino)propanoic acid
CID 13138173
2-bromo-N-(2,5-dimethylphenyl)-3-methylbutanamide
CID 24710246
(2S)-2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-methylbutanoic acid
CID 9157150
methyl (2R,3S)-3-(2,5-dimethylanilino)-2-methyl-3-phenylpropanoate
CID 134940817
(2S)-2-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 119359794

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,5-dimethylanilino)-3-methylbutanoic acid?
The IUPAC name of (2S)-2-(2,5-dimethylanilino)-3-methylbutanoic acid (CID 15383893) is (2S)-2-(2,5-dimethylanilino)-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-(2,5-dimethylanilino)-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-(2,5-dimethylanilino)-3-methylbutanoic acid is Cc1ccc(C)c(N[C@H](C(=O)O)C(C)C)c1.
What is the InChIKey of (2S)-2-(2,5-dimethylanilino)-3-methylbutanoic acid?
The InChIKey is HQNSXFSUKMDYHS-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H19NO2/c1-8(2)12(13(15)16)14-11-7-9(3)5-6-10(11)4/h5-8,12,14H,1-4H3,(H,15,16)/t12-/m0/s1.
What are the key properties of (2S)-2-(2,5-dimethylanilino)-3-methylbutanoic acid?
(2S)-2-(2,5-dimethylanilino)-3-methylbutanoic acid has a molecular weight of 221.30 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,5-dimethylanilino)-3-methylbutanoic acid is sourced from PubChem (CID 15383893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).