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

C16H23NO3 — CID 14542149

IUPAC(5S)-5-amino-2-benzyl-7-methyl-4-oxooctanoic acid
SMILESCC(C)C[C@H](N)C(=O)CC(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-/m0/s1
InChIKeySGMZGZICZKFASN-KZUDCZAMSA-N
MW277.36 g/mol
LogP2.26
Rot. Bonds8

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

(5S)-5-amino-2-benzyl-7-methyl-4-oxooctanoic acid (PubChem CID 14542149) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is (5S)-5-amino-2-benzyl-7-methyl-4-oxooctanoic acid.

Molecular Properties

Compound Name(5S)-5-amino-2-benzyl-7-methyl-4-oxooctanoic acid
PubChem CID14542149
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name(5S)-5-amino-2-benzyl-7-methyl-4-oxooctanoic acid
SMILESCC(C)C[C@H](N)C(=O)CC(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-/m0/s1
InChIKeySGMZGZICZKFASN-KZUDCZAMSA-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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Frequently Asked Questions

What is the IUPAC name of (5S)-5-amino-2-benzyl-7-methyl-4-oxooctanoic acid?
The IUPAC name of (5S)-5-amino-2-benzyl-7-methyl-4-oxooctanoic acid (CID 14542149) is (5S)-5-amino-2-benzyl-7-methyl-4-oxooctanoic acid.
What is the SMILES notation for (5S)-5-amino-2-benzyl-7-methyl-4-oxooctanoic acid?
The canonical SMILES for (5S)-5-amino-2-benzyl-7-methyl-4-oxooctanoic acid is CC(C)C[C@H](N)C(=O)CC(Cc1ccccc1)C(=O)O.
What is the InChIKey of (5S)-5-amino-2-benzyl-7-methyl-4-oxooctanoic acid?
The InChIKey is SGMZGZICZKFASN-KZUDCZAMSA-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-/m0/s1.
What are the key properties of (5S)-5-amino-2-benzyl-7-methyl-4-oxooctanoic acid?
(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 (5S)-5-amino-2-benzyl-7-methyl-4-oxooctanoic acid is sourced from PubChem (CID 14542149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).