(2S,5S,6S)-5-amino-2-benzyl-6-methyl-4-oxooctanoic acid

C16H23NO3 — CID 10401284

IUPAC(2S,5S,6S)-5-amino-2-benzyl-6-methyl-4-oxooctanoic acid
SMILESCC[C@H](C)[C@H](N)C(=O)C[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H23NO3/c1-3-11(2)15(17)14(18)10-13(16(19)20)9-12-7-5-4-6-8-12/h4-8,11,13,15H,3,9-10,17H2,1-2H3,(H,19,20)/t11-,13-,15-/m0/s1
InChIKeyMAAKEOTZWGMXDF-WHOFXGATSA-N
MW277.36 g/mol
LogP2.26
Rot. Bonds8

About (2S,5S,6S)-5-amino-2-benzyl-6-methyl-4-oxooctanoic acid

(2S,5S,6S)-5-amino-2-benzyl-6-methyl-4-oxooctanoic acid (PubChem CID 10401284) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is (2S,5S,6S)-5-amino-2-benzyl-6-methyl-4-oxooctanoic acid.

Molecular Properties

Compound Name(2S,5S,6S)-5-amino-2-benzyl-6-methyl-4-oxooctanoic acid
PubChem CID10401284
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name(2S,5S,6S)-5-amino-2-benzyl-6-methyl-4-oxooctanoic acid
SMILESCC[C@H](C)[C@H](N)C(=O)C[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H23NO3/c1-3-11(2)15(17)14(18)10-13(16(19)20)9-12-7-5-4-6-8-12/h4-8,11,13,15H,3,9-10,17H2,1-2H3,(H,19,20)/t11-,13-,15-/m0/s1
InChIKeyMAAKEOTZWGMXDF-WHOFXGATSA-N
XLogP2.26
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(5S)-2-benzyl-5-hydroxy-4-oxohexanoic acid
CID 176961805
(2S,5R)-2-benzyl-5-methyl-4-oxo-6-phenylhexanoic acid
CID 71031571
(2R,5S)-5-amino-2-benzyl-7-methyl-4-oxooctanoic acid
CID 67477139
(2R,3R)-2-amino-3-methylpentanoic acid;(2R)-2-amino-3-phenylpropanoic acid
CID 67068667
(2R)-5-amino-2-[(4-fluorophenyl)methyl]-6-methyl-4-oxoheptanoic acid
CID 142046226
(2S)-2-amino-3-hydroxypropanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;bis((2S)-2-amino-3-phenylpropanoic acid)
CID 68665630
2-benzylbutanedioic acid;ethanol
CID 174894815
methyl 2-benzyl-5-methyl-4-oxohexanoate
CID 58307925
(2R,5S)-5-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-benzyl-6-hydroxy-4-oxoheptanamide
CID 159532743
benzyl (2S)-2-amino-3-methylpentanoate;hydrochloride
CID 14074460
2-amino-3-methyl-N-phenylmethoxypentanamide
CID 64974779
(2S,5S)-5-amino-2-[(4-fluorophenyl)methyl]-4-oxohexanoic acid;(2R,5S)-5-amino-2-[(4-fluorophenyl)methyl]-4-oxohexanoic acid
CID 161210604

Frequently Asked Questions

What is the IUPAC name of (2S,5S,6S)-5-amino-2-benzyl-6-methyl-4-oxooctanoic acid?
The IUPAC name of (2S,5S,6S)-5-amino-2-benzyl-6-methyl-4-oxooctanoic acid (CID 10401284) is (2S,5S,6S)-5-amino-2-benzyl-6-methyl-4-oxooctanoic acid.
What is the SMILES notation for (2S,5S,6S)-5-amino-2-benzyl-6-methyl-4-oxooctanoic acid?
The canonical SMILES for (2S,5S,6S)-5-amino-2-benzyl-6-methyl-4-oxooctanoic acid is CC[C@H](C)[C@H](N)C(=O)C[C@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S,5S,6S)-5-amino-2-benzyl-6-methyl-4-oxooctanoic acid?
The InChIKey is MAAKEOTZWGMXDF-WHOFXGATSA-N. The full InChI is InChI=1S/C16H23NO3/c1-3-11(2)15(17)14(18)10-13(16(19)20)9-12-7-5-4-6-8-12/h4-8,11,13,15H,3,9-10,17H2,1-2H3,(H,19,20)/t11-,13-,15-/m0/s1.
What are the key properties of (2S,5S,6S)-5-amino-2-benzyl-6-methyl-4-oxooctanoic acid?
(2S,5S,6S)-5-amino-2-benzyl-6-methyl-4-oxooctanoic acid has a molecular weight of 277.36 g/mol, XLogP of 2.26, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,6S)-5-amino-2-benzyl-6-methyl-4-oxooctanoic acid is sourced from PubChem (CID 10401284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).