(2S)-2-amino-3-(4-chlorophenyl)-3-methylbutanoic acid

C11H14ClNO2 — CID 67539036

IUPAC(2S)-2-amino-3-(4-chlorophenyl)-3-methylbutanoic acid
SMILESCC(C)(c1ccc(Cl)cc1)[C@H](N)C(=O)O
InChIInChI=1S/C11H14ClNO2/c1-11(2,9(13)10(14)15)7-3-5-8(12)6-4-7/h3-6,9H,13H2,1-2H3,(H,14,15)/t9-/m1/s1
InChIKeyTZSCJPSLYRHRKB-SECBINFHSA-N
MW227.69 g/mol
LogP2.03
Rot. Bonds3

About (2S)-2-amino-3-(4-chlorophenyl)-3-methylbutanoic acid

(2S)-2-amino-3-(4-chlorophenyl)-3-methylbutanoic acid (PubChem CID 67539036) has the molecular formula C11H14ClNO2 and a molecular weight of 227.69 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-chlorophenyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-chlorophenyl)-3-methylbutanoic acid
PubChem CID67539036
Molecular FormulaC11H14ClNO2
Molecular Weight227.69 g/mol
Exact Mass227.07
IUPAC Name(2S)-2-amino-3-(4-chlorophenyl)-3-methylbutanoic acid
SMILESCC(C)(c1ccc(Cl)cc1)[C@H](N)C(=O)O
InChIInChI=1S/C11H14ClNO2/c1-11(2,9(13)10(14)15)7-3-5-8(12)6-4-7/h3-6,9H,13H2,1-2H3,(H,14,15)/t9-/m1/s1
InChIKeyTZSCJPSLYRHRKB-SECBINFHSA-N
XLogP2.03
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.69
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-(4-chlorophenyl)propan-2-yl]propanedioic acid
CID 90150684
3-(4-chlorophenyl)-3-hydroxy-2-methylbutanoic acid
CID 62396227
(2R)-2-amino-N-[2-(4-chlorophenyl)-2-methylpropyl]propanamide;hydrochloride
CID 119297367
(3S)-3-amino-4-methyl-4-phenylpentan-2-one
CID 138709724
2-(4-chlorophenyl)-2-hydroxypropanoic acid
CID 10013044
2-amino-3-(4-chlorophenyl)butanoic acid
CID 12743550
bis(1-tert-butyl-4-chlorobenzene);hydrate
CID 91871679
3-[[2-(4-chlorophenyl)-2-methylpropyl]amino]-2-methylpropanoic acid
CID 115219650
2-(4-chlorophenyl)-2-methylpropanamide;hydrochloride
CID 141041521
1-(4-chlorophenyl)-2-methyl-2-phenylpropan-1-amine
CID 43184848
2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]propanoic acid
CID 110466165
2-[4-(4-chlorophenyl)phenyl]-2-methylpropanoic acid
CID 82039106

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-chlorophenyl)-3-methylbutanoic acid?
The IUPAC name of (2S)-2-amino-3-(4-chlorophenyl)-3-methylbutanoic acid (CID 67539036) is (2S)-2-amino-3-(4-chlorophenyl)-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(4-chlorophenyl)-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-amino-3-(4-chlorophenyl)-3-methylbutanoic acid is CC(C)(c1ccc(Cl)cc1)[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(4-chlorophenyl)-3-methylbutanoic acid?
The InChIKey is TZSCJPSLYRHRKB-SECBINFHSA-N. The full InChI is InChI=1S/C11H14ClNO2/c1-11(2,9(13)10(14)15)7-3-5-8(12)6-4-7/h3-6,9H,13H2,1-2H3,(H,14,15)/t9-/m1/s1.
What are the key properties of (2S)-2-amino-3-(4-chlorophenyl)-3-methylbutanoic acid?
(2S)-2-amino-3-(4-chlorophenyl)-3-methylbutanoic acid has a molecular weight of 227.69 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-chlorophenyl)-3-methylbutanoic acid is sourced from PubChem (CID 67539036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).