(2S)-2-amino-4-methyl-6-oxo-6-phenylhexanoic acid

C13H17NO3 — CID 70525182

IUPAC(2S)-2-amino-4-methyl-6-oxo-6-phenylhexanoic acid
SMILESCC(CC(=O)c1ccccc1)C[C@H](N)C(=O)O
InChIInChI=1S/C13H17NO3/c1-9(7-11(14)13(16)17)8-12(15)10-5-3-2-4-6-10/h2-6,9,11H,7-8,14H2,1H3,(H,16,17)/t9?,11-/m0/s1
InChIKeyHCFFRMOCVHSCKO-UMJHXOGRSA-N
MW235.28 g/mol
LogP1.70
Rot. Bonds6

About (2S)-2-amino-4-methyl-6-oxo-6-phenylhexanoic acid

(2S)-2-amino-4-methyl-6-oxo-6-phenylhexanoic acid (PubChem CID 70525182) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is (2S)-2-amino-4-methyl-6-oxo-6-phenylhexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-methyl-6-oxo-6-phenylhexanoic acid
PubChem CID70525182
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name(2S)-2-amino-4-methyl-6-oxo-6-phenylhexanoic acid
SMILESCC(CC(=O)c1ccccc1)C[C@H](N)C(=O)O
InChIInChI=1S/C13H17NO3/c1-9(7-11(14)13(16)17)8-12(15)10-5-3-2-4-6-10/h2-6,9,11H,7-8,14H2,1H3,(H,16,17)/t9?,11-/m0/s1
InChIKeyHCFFRMOCVHSCKO-UMJHXOGRSA-N
XLogP1.70
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-4-methyl-6-oxo-6-(2-phenylphenyl)hexanoic acid
CID 23436479
(2S)-2,7-diamino-4-methyl-6-oxo-8-phenyloctanoic acid
CID 67828765
3-methyl-1-phenyl-4-trimethylsilylbutan-1-one
CID 101447394
(3R)-3-hydroxy-1-phenylbutan-1-one
CID 5324981
N,N,3-trimethyl-5-oxo-5-phenylpentanamide
CID 12640870
3,4-dimethyl-1-phenylpentan-1-one
CID 24976524
(2R)-2-amino-4-(4-bromophenyl)-4-oxobutanoic acid
CID 94771214
3-amino-4,4-dimethyl-1-phenylpentan-1-one
CID 116608460
2-amino-4-phenylpentanoic acid;hydrochloride
CID 70445326
(2S)-2-amino-4-methyl-6-(2-methyl-1-phenylpropan-2-yl)oxy-6-oxohexanoic acid
CID 175380023
(2S)-2-amino-6-(1,2-diphenylethoxy)-4-methyl-6-oxohexanoic acid
CID 175380066
(2R)-2-amino-4-(4-methoxyphenyl)-4-oxobutanoic acid
CID 10867909

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methyl-6-oxo-6-phenylhexanoic acid?
The IUPAC name of (2S)-2-amino-4-methyl-6-oxo-6-phenylhexanoic acid (CID 70525182) is (2S)-2-amino-4-methyl-6-oxo-6-phenylhexanoic acid.
What is the SMILES notation for (2S)-2-amino-4-methyl-6-oxo-6-phenylhexanoic acid?
The canonical SMILES for (2S)-2-amino-4-methyl-6-oxo-6-phenylhexanoic acid is CC(CC(=O)c1ccccc1)C[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-methyl-6-oxo-6-phenylhexanoic acid?
The InChIKey is HCFFRMOCVHSCKO-UMJHXOGRSA-N. The full InChI is InChI=1S/C13H17NO3/c1-9(7-11(14)13(16)17)8-12(15)10-5-3-2-4-6-10/h2-6,9,11H,7-8,14H2,1H3,(H,16,17)/t9?,11-/m0/s1.
What are the key properties of (2S)-2-amino-4-methyl-6-oxo-6-phenylhexanoic acid?
(2S)-2-amino-4-methyl-6-oxo-6-phenylhexanoic acid has a molecular weight of 235.28 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methyl-6-oxo-6-phenylhexanoic acid is sourced from PubChem (CID 70525182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).