(2S,3S)-2-amino-3-methyl-6-oxo-6-phenylhexanoic acid

C13H17NO3 — CID 70430998

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

About (2S,3S)-2-amino-3-methyl-6-oxo-6-phenylhexanoic acid

(2S,3S)-2-amino-3-methyl-6-oxo-6-phenylhexanoic acid (PubChem CID 70430998) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is (2S,3S)-2-amino-3-methyl-6-oxo-6-phenylhexanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-amino-3-methyl-6-oxo-6-phenylhexanoic acid
PubChem CID70430998
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name(2S,3S)-2-amino-3-methyl-6-oxo-6-phenylhexanoic acid
SMILESC[C@@H](CCC(=O)c1ccccc1)[C@H](N)C(=O)O
InChIInChI=1S/C13H17NO3/c1-9(12(14)13(16)17)7-8-11(15)10-5-3-2-4-6-10/h2-6,9,12H,7-8,14H2,1H3,(H,16,17)/t9-,12-/m0/s1
InChIKeyHIMLIGGHJMFSJI-CABZTGNLSA-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-methyl-5-oxo-5-phenylpentanoic acid
CID 13462808
4-chloro-1-phenylpentan-1-one
CID 14472970
(2S,3S)-2-amino-3-methyl-6-oxo-6-phenylmethoxyhexanoic acid
CID 70073990
6-amino-4-methyl-1-phenyloctan-1-one
CID 167240077
4-amino-1,4-diphenylbutan-1-one
CID 116570833
(2R)-2-amino-6-oxo-6-phenylhexanoic acid
CID 106702793
dimethyl 2-(3-oxo-3-phenylpropyl)propanedioate
CID 13380846
3,4-dimethyl-1-phenylpentan-1-one
CID 24976524
6-methyl-1-phenylheptan-1-one
CID 64505975
(2S)-2-amino-4-methyl-6-oxo-6-phenylhexanoic acid
CID 70525182
2,6-dimethylheptan-4-one;3-methyl-1-phenylbutan-1-one
CID 174883238
18-methyl-1-phenylnonadecan-1-one
CID 141198244

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-3-methyl-6-oxo-6-phenylhexanoic acid?
The IUPAC name of (2S,3S)-2-amino-3-methyl-6-oxo-6-phenylhexanoic acid (CID 70430998) is (2S,3S)-2-amino-3-methyl-6-oxo-6-phenylhexanoic acid.
What is the SMILES notation for (2S,3S)-2-amino-3-methyl-6-oxo-6-phenylhexanoic acid?
The canonical SMILES for (2S,3S)-2-amino-3-methyl-6-oxo-6-phenylhexanoic acid is C[C@@H](CCC(=O)c1ccccc1)[C@H](N)C(=O)O.
What is the InChIKey of (2S,3S)-2-amino-3-methyl-6-oxo-6-phenylhexanoic acid?
The InChIKey is HIMLIGGHJMFSJI-CABZTGNLSA-N. The full InChI is InChI=1S/C13H17NO3/c1-9(12(14)13(16)17)7-8-11(15)10-5-3-2-4-6-10/h2-6,9,12H,7-8,14H2,1H3,(H,16,17)/t9-,12-/m0/s1.
What are the key properties of (2S,3S)-2-amino-3-methyl-6-oxo-6-phenylhexanoic acid?
(2S,3S)-2-amino-3-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,3S)-2-amino-3-methyl-6-oxo-6-phenylhexanoic acid is sourced from PubChem (CID 70430998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).