(2S)-2-anilino-3-methylbutanoic acid;hydrochloride

C11H16ClNO2 — CID 70534488

IUPAC(2S)-2-anilino-3-methylbutanoic acid;hydrochloride
SMILESCC(C)[C@H](Nc1ccccc1)C(=O)O.Cl
InChIInChI=1S/C11H15NO2.ClH/c1-8(2)10(11(13)14)12-9-6-4-3-5-7-9;/h3-8,10,12H,1-2H3,(H,13,14);1H/t10-;/m0./s1
InChIKeyAJCOVGIJFQGEJZ-PPHPATTJSA-N
MW229.71 g/mol
LogP2.63
Rot. Bonds4

About (2S)-2-anilino-3-methylbutanoic acid;hydrochloride

(2S)-2-anilino-3-methylbutanoic acid;hydrochloride (PubChem CID 70534488) has the molecular formula C11H16ClNO2 and a molecular weight of 229.71 g/mol. Its IUPAC name is (2S)-2-anilino-3-methylbutanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-anilino-3-methylbutanoic acid;hydrochloride
PubChem CID70534488
Molecular FormulaC11H16ClNO2
Molecular Weight229.71 g/mol
Exact Mass229.09
IUPAC Name(2S)-2-anilino-3-methylbutanoic acid;hydrochloride
SMILESCC(C)[C@H](Nc1ccccc1)C(=O)O.Cl
InChIInChI=1S/C11H15NO2.ClH/c1-8(2)10(11(13)14)12-9-6-4-3-5-7-9;/h3-8,10,12H,1-2H3,(H,13,14);1H/t10-;/m0./s1
InChIKeyAJCOVGIJFQGEJZ-PPHPATTJSA-N
XLogP2.63
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.71
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-3-methyl-2-(pyridin-3-ylamino)butanoic acid
CID 59166574
2-anilinopropanoic acid;hydrochloride
CID 19096756
(2S)-2-(4-methoxyanilino)-3-methylbutanoic acid
CID 54496950
(2S,3S)-2-[[(2S)-2-anilino-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 141408617
(2R)-2-(4-ethylsulfonylanilino)-3-methylbutanoic acid
CID 94161069
3-methyl-2-(4-nitroanilino)butanoic acid
CID 16769246
2-(2-iodoanilino)-3-methylbutanoic acid
CID 103236993
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(4-phenyldiazenylanilino)butanoyl]amino]butanoic acid
CID 102595101
(2R)-3-methyl-2-(phenylcarbamothioylamino)butanoic acid
CID 912958
(2S)-2-(2-methoxyanilino)-3-methylbutanoic acid
CID 15383895
(2S)-2-(2,6-dichloroanilino)-3-methylbutanoic acid
CID 54414123
2-(4-fluoroanilino)-3-phenylbutanoic acid
CID 61305744

Frequently Asked Questions

What is the IUPAC name of (2S)-2-anilino-3-methylbutanoic acid;hydrochloride?
The IUPAC name of (2S)-2-anilino-3-methylbutanoic acid;hydrochloride (CID 70534488) is (2S)-2-anilino-3-methylbutanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-anilino-3-methylbutanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-anilino-3-methylbutanoic acid;hydrochloride is CC(C)[C@H](Nc1ccccc1)C(=O)O.Cl.
What is the InChIKey of (2S)-2-anilino-3-methylbutanoic acid;hydrochloride?
The InChIKey is AJCOVGIJFQGEJZ-PPHPATTJSA-N. The full InChI is InChI=1S/C11H15NO2.ClH/c1-8(2)10(11(13)14)12-9-6-4-3-5-7-9;/h3-8,10,12H,1-2H3,(H,13,14);1H/t10-;/m0./s1.
What are the key properties of (2S)-2-anilino-3-methylbutanoic acid;hydrochloride?
(2S)-2-anilino-3-methylbutanoic acid;hydrochloride has a molecular weight of 229.71 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-anilino-3-methylbutanoic acid;hydrochloride is sourced from PubChem (CID 70534488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).