(2S,7S)-7-amino-2-benzyl-6-oxo-8-phenyloctanoic acid

C21H25NO3 — CID 163793587

IUPAC(2S,7S)-7-amino-2-benzyl-6-oxo-8-phenyloctanoic acid
SMILESN[C@@H](Cc1ccccc1)C(=O)CCCC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H25NO3/c22-19(15-17-10-5-2-6-11-17)20(23)13-7-12-18(21(24)25)14-16-8-3-1-4-9-16/h1-6,8-11,18-19H,7,12-15,22H2,(H,24,25)/t18?,19-/m0/s1
InChIKeyMYWTULPEAYUYAH-GGYWPGCISA-N
MW339.44 g/mol
LogP3.24
Rot. Bonds10

About (2S,7S)-7-amino-2-benzyl-6-oxo-8-phenyloctanoic acid

(2S,7S)-7-amino-2-benzyl-6-oxo-8-phenyloctanoic acid (PubChem CID 163793587) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is (2S,7S)-7-amino-2-benzyl-6-oxo-8-phenyloctanoic acid.

Molecular Properties

Compound Name(2S,7S)-7-amino-2-benzyl-6-oxo-8-phenyloctanoic acid
PubChem CID163793587
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name(2S,7S)-7-amino-2-benzyl-6-oxo-8-phenyloctanoic acid
SMILESN[C@@H](Cc1ccccc1)C(=O)CCCC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H25NO3/c22-19(15-17-10-5-2-6-11-17)20(23)13-7-12-18(21(24)25)14-16-8-3-1-4-9-16/h1-6,8-11,18-19H,7,12-15,22H2,(H,24,25)/t18?,19-/m0/s1
InChIKeyMYWTULPEAYUYAH-GGYWPGCISA-N
XLogP3.24
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(6S)-6-amino-5-oxo-7-phenylheptanoic acid;hydrochloride
CID 67808687
2-amino-1-phenylheptan-3-one;hydrochloride
CID 142731464
[(7R)-2,7-diamino-6-oxo-8-phenyloctyl]phosphonic acid
CID 70545488
2-amino-1-phenyldecan-3-one;hydrochloride
CID 3073894
(2R)-2-benzyl-6-phenylhexanoic acid
CID 131720158
4-amino-2-benzylbutanoic acid
CID 16679765
(2S)-2-amino-5-hydroxy-1-phenylpentan-3-one;ethane
CID 143599875
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
3-amino-1,4-diphenylbutan-2-one
CID 20792391
(3S)-1,3-diamino-4-phenylbutan-2-one
CID 69216452
2-benzyldodecanoic acid
CID 14250629
(2S)-2-amino-3-phenylpropanoic acid;azane
CID 163512949

Frequently Asked Questions

What is the IUPAC name of (2S,7S)-7-amino-2-benzyl-6-oxo-8-phenyloctanoic acid?
The IUPAC name of (2S,7S)-7-amino-2-benzyl-6-oxo-8-phenyloctanoic acid (CID 163793587) is (2S,7S)-7-amino-2-benzyl-6-oxo-8-phenyloctanoic acid.
What is the SMILES notation for (2S,7S)-7-amino-2-benzyl-6-oxo-8-phenyloctanoic acid?
The canonical SMILES for (2S,7S)-7-amino-2-benzyl-6-oxo-8-phenyloctanoic acid is N[C@@H](Cc1ccccc1)C(=O)CCCC(Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S,7S)-7-amino-2-benzyl-6-oxo-8-phenyloctanoic acid?
The InChIKey is MYWTULPEAYUYAH-GGYWPGCISA-N. The full InChI is InChI=1S/C21H25NO3/c22-19(15-17-10-5-2-6-11-17)20(23)13-7-12-18(21(24)25)14-16-8-3-1-4-9-16/h1-6,8-11,18-19H,7,12-15,22H2,(H,24,25)/t18?,19-/m0/s1.
What are the key properties of (2S,7S)-7-amino-2-benzyl-6-oxo-8-phenyloctanoic acid?
(2S,7S)-7-amino-2-benzyl-6-oxo-8-phenyloctanoic acid has a molecular weight of 339.44 g/mol, XLogP of 3.24, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7S)-7-amino-2-benzyl-6-oxo-8-phenyloctanoic acid is sourced from PubChem (CID 163793587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).