(2S,5R)-5-amino-2-methyl-4-oxo-6-phenylhexanoic acid

C13H17NO3 — CID 70519823

IUPAC(2S,5R)-5-amino-2-methyl-4-oxo-6-phenylhexanoic acid
SMILESC[C@@H](CC(=O)[C@H](N)Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO3/c1-9(13(16)17)7-12(15)11(14)8-10-5-3-2-4-6-10/h2-6,9,11H,7-8,14H2,1H3,(H,16,17)/t9-,11+/m0/s1
InChIKeyOMNWACXSVIEAIE-GXSJLCMTSA-N
MW235.28 g/mol
LogP1.24
Rot. Bonds6

About (2S,5R)-5-amino-2-methyl-4-oxo-6-phenylhexanoic acid

(2S,5R)-5-amino-2-methyl-4-oxo-6-phenylhexanoic acid (PubChem CID 70519823) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is (2S,5R)-5-amino-2-methyl-4-oxo-6-phenylhexanoic acid.

Molecular Properties

Compound Name(2S,5R)-5-amino-2-methyl-4-oxo-6-phenylhexanoic acid
PubChem CID70519823
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name(2S,5R)-5-amino-2-methyl-4-oxo-6-phenylhexanoic acid
SMILESC[C@@H](CC(=O)[C@H](N)Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO3/c1-9(13(16)17)7-12(15)11(14)8-10-5-3-2-4-6-10/h2-6,9,11H,7-8,14H2,1H3,(H,16,17)/t9-,11+/m0/s1
InChIKeyOMNWACXSVIEAIE-GXSJLCMTSA-N
XLogP1.24
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 ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-amino-2-methyl-4-oxo-6-phenylhexanoic acid;hydrochloride
CID 70519828
(2S)-2,7-diamino-4-methyl-6-oxo-8-phenyloctanoic acid
CID 67828765
(2S)-2-amino-3-phenylpropanoic acid;bis((2S)-2-aminopropanoic acid)
CID 67264912
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;ethane
CID 161384193
2-amino-3-phenylpropanoic acid;ethane
CID 91596942
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
3-amino-1,4-diphenylbutan-2-one
CID 20792391
(2S)-2-amino-3-phenylpropanoic acid;1,1'-biphenyl
CID 67133421
(3S)-1,3-diamino-4-phenylbutan-2-one
CID 69216452
ethane;2-methyl-3-phenylpropanoic acid
CID 90856303
(2S)-2-amino-3-phenylpropanoic acid;azane
CID 163512949
2-amino-3-phenylpropanoic acid;azane
CID 174393642

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-amino-2-methyl-4-oxo-6-phenylhexanoic acid?
The IUPAC name of (2S,5R)-5-amino-2-methyl-4-oxo-6-phenylhexanoic acid (CID 70519823) is (2S,5R)-5-amino-2-methyl-4-oxo-6-phenylhexanoic acid.
What is the SMILES notation for (2S,5R)-5-amino-2-methyl-4-oxo-6-phenylhexanoic acid?
The canonical SMILES for (2S,5R)-5-amino-2-methyl-4-oxo-6-phenylhexanoic acid is C[C@@H](CC(=O)[C@H](N)Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S,5R)-5-amino-2-methyl-4-oxo-6-phenylhexanoic acid?
The InChIKey is OMNWACXSVIEAIE-GXSJLCMTSA-N. The full InChI is InChI=1S/C13H17NO3/c1-9(13(16)17)7-12(15)11(14)8-10-5-3-2-4-6-10/h2-6,9,11H,7-8,14H2,1H3,(H,16,17)/t9-,11+/m0/s1.
What are the key properties of (2S,5R)-5-amino-2-methyl-4-oxo-6-phenylhexanoic acid?
(2S,5R)-5-amino-2-methyl-4-oxo-6-phenylhexanoic acid has a molecular weight of 235.28 g/mol, XLogP of 1.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-amino-2-methyl-4-oxo-6-phenylhexanoic acid is sourced from PubChem (CID 70519823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).