(2R,5S)-5-amino-2-benzyl-7-methyl-4-oxooctanoic acid

C16H23NO3 — CID 67477139

IUPAC(2R,5S)-5-amino-2-benzyl-7-methyl-4-oxooctanoic acid
SMILESCC(C)C[C@H](N)C(=O)C[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H23NO3/c1-11(2)8-14(17)15(18)10-13(16(19)20)9-12-6-4-3-5-7-12/h3-7,11,13-14H,8-10,17H2,1-2H3,(H,19,20)/t13-,14+/m1/s1
InChIKeySGMZGZICZKFASN-KGLIPLIRSA-N
MW277.36 g/mol
LogP2.26
Rot. Bonds8

About (2R,5S)-5-amino-2-benzyl-7-methyl-4-oxooctanoic acid

(2R,5S)-5-amino-2-benzyl-7-methyl-4-oxooctanoic acid (PubChem CID 67477139) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is (2R,5S)-5-amino-2-benzyl-7-methyl-4-oxooctanoic acid.

Molecular Properties

Compound Name(2R,5S)-5-amino-2-benzyl-7-methyl-4-oxooctanoic acid
PubChem CID67477139
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name(2R,5S)-5-amino-2-benzyl-7-methyl-4-oxooctanoic acid
SMILESCC(C)C[C@H](N)C(=O)C[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H23NO3/c1-11(2)8-14(17)15(18)10-13(16(19)20)9-12-6-4-3-5-7-12/h3-7,11,13-14H,8-10,17H2,1-2H3,(H,19,20)/t13-,14+/m1/s1
InChIKeySGMZGZICZKFASN-KGLIPLIRSA-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

2-benzyl-4-methylpentanoic acid
CID 15416243
(5S)-2-benzyl-5-hydroxy-4-oxohexanoic acid
CID 176961805
(2S,5R)-2-benzyl-5-methyl-4-oxo-6-phenylhexanoic acid
CID 71031571
6-amino-5-hydroxy-2-(2-methylpropyl)-4-oxo-7-phenylheptanoic acid
CID 21125904
(2S,5S,6S)-5-amino-2-benzyl-6-methyl-4-oxooctanoic acid
CID 10401284
(5S)-5,9-diamino-2-benzyl-4-oxononanoic acid
CID 14542143
(2S,5R)-5-amino-2-methyl-4-oxo-6-phenylhexanoic acid
CID 70519823
2-aminoacetic acid;2-amino-4-methylpentanoic acid;2-amino-3-phenylpropanoic acid
CID 22323802
(2S)-2,7-diamino-4-methyl-6-oxo-8-phenyloctanoic acid
CID 67828765
5-amino-2-methyl-4-oxo-6-phenylhexanoic acid;hydrochloride
CID 70519828
5-amino-2-benzyl-8-(carbamoylamino)-4-oxooctanoic acid
CID 146157203
3-amino-5-methylhexan-2-one;3-methyl-4-phenylbutan-2-one
CID 161370399

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-amino-2-benzyl-7-methyl-4-oxooctanoic acid?
The IUPAC name of (2R,5S)-5-amino-2-benzyl-7-methyl-4-oxooctanoic acid (CID 67477139) is (2R,5S)-5-amino-2-benzyl-7-methyl-4-oxooctanoic acid.
What is the SMILES notation for (2R,5S)-5-amino-2-benzyl-7-methyl-4-oxooctanoic acid?
The canonical SMILES for (2R,5S)-5-amino-2-benzyl-7-methyl-4-oxooctanoic acid is CC(C)C[C@H](N)C(=O)C[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2R,5S)-5-amino-2-benzyl-7-methyl-4-oxooctanoic acid?
The InChIKey is SGMZGZICZKFASN-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H23NO3/c1-11(2)8-14(17)15(18)10-13(16(19)20)9-12-6-4-3-5-7-12/h3-7,11,13-14H,8-10,17H2,1-2H3,(H,19,20)/t13-,14+/m1/s1.
What are the key properties of (2R,5S)-5-amino-2-benzyl-7-methyl-4-oxooctanoic acid?
(2R,5S)-5-amino-2-benzyl-7-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 (2R,5S)-5-amino-2-benzyl-7-methyl-4-oxooctanoic acid is sourced from PubChem (CID 67477139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).