(3S)-3-amino-6-benzyl-2-methyloct-7-en-4-one

C16H23NO — CID 10800411

IUPAC(3S)-3-amino-6-benzyl-2-methyloct-7-en-4-one
SMILESC=CC(CC(=O)[C@@H](N)C(C)C)Cc1ccccc1
InChIInChI=1S/C16H23NO/c1-4-13(10-14-8-6-5-7-9-14)11-15(18)16(17)12(2)3/h4-9,12-13,16H,1,10-11,17H2,2-3H3/t13?,16-/m0/s1
InChIKeyXIDWNRPIGWXPMG-VYIIXAMBSA-N
MW245.37 g/mol
LogP2.97
Rot. Bonds7

About (3S)-3-amino-6-benzyl-2-methyloct-7-en-4-one

(3S)-3-amino-6-benzyl-2-methyloct-7-en-4-one (PubChem CID 10800411) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is (3S)-3-amino-6-benzyl-2-methyloct-7-en-4-one.

Molecular Properties

Compound Name(3S)-3-amino-6-benzyl-2-methyloct-7-en-4-one
PubChem CID10800411
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name(3S)-3-amino-6-benzyl-2-methyloct-7-en-4-one
SMILESC=CC(CC(=O)[C@@H](N)C(C)C)Cc1ccccc1
InChIInChI=1S/C16H23NO/c1-4-13(10-14-8-6-5-7-9-14)11-15(18)16(17)12(2)3/h4-9,12-13,16H,1,10-11,17H2,2-3H3/t13?,16-/m0/s1
InChIKeyXIDWNRPIGWXPMG-VYIIXAMBSA-N
XLogP2.97
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S)-3-amino-6-benzyl-2-methyloct-7-en-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-3-benzylpent-4-enoic acid
CID 124641906
tert-butyl N-[(3S)-6-benzyl-2-methyl-4-oxooct-7-en-3-yl]carbamate
CID 10545490
(4R)-4-amino-5-methyl-1-phenylhexan-3-one;hydrochloride
CID 54757376
(2S,5S)-2,5-diamino-6-methyl-1-phenylheptane-3,4-dione
CID 57124775
(2S)-2-benzylbut-3-en-1-ol
CID 11084196
(2S,3S)-2-benzyl-3-methylpent-4-enoic acid
CID 101105346
(2R)-2-amino-3-methyl-N-(1-phenylpropan-2-yl)butanamide
CID 79012840
(2S)-2-amino-N-[(2S,3R,4R,5S)-5-[[(2S)-2-amino-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylbutanamide
CID 10368652
(2S,5S,6S)-5-amino-2-benzyl-6-methyl-4-oxooctanoic acid
CID 10401284
(2R)-5-amino-2-[(4-fluorophenyl)methyl]-6-methyl-4-oxoheptanoic acid
CID 142046226
[(2R)-2-methylpent-4-enyl]benzene
CID 163762006
4-methyl-5-phenylpent-1-en-3-one
CID 21353103

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-6-benzyl-2-methyloct-7-en-4-one?
The IUPAC name of (3S)-3-amino-6-benzyl-2-methyloct-7-en-4-one (CID 10800411) is (3S)-3-amino-6-benzyl-2-methyloct-7-en-4-one.
What is the SMILES notation for (3S)-3-amino-6-benzyl-2-methyloct-7-en-4-one?
The canonical SMILES for (3S)-3-amino-6-benzyl-2-methyloct-7-en-4-one is C=CC(CC(=O)[C@@H](N)C(C)C)Cc1ccccc1.
What is the InChIKey of (3S)-3-amino-6-benzyl-2-methyloct-7-en-4-one?
The InChIKey is XIDWNRPIGWXPMG-VYIIXAMBSA-N. The full InChI is InChI=1S/C16H23NO/c1-4-13(10-14-8-6-5-7-9-14)11-15(18)16(17)12(2)3/h4-9,12-13,16H,1,10-11,17H2,2-3H3/t13?,16-/m0/s1.
What are the key properties of (3S)-3-amino-6-benzyl-2-methyloct-7-en-4-one?
(3S)-3-amino-6-benzyl-2-methyloct-7-en-4-one has a molecular weight of 245.37 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-6-benzyl-2-methyloct-7-en-4-one is sourced from PubChem (CID 10800411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).