(3R)-3-(2-amino-2-oxoethyl)-5-methylhexanoic acid;(3S)-oct-1-en-3-amine

C17H34N2O3 — CID 87267021

IUPAC(3R)-3-(2-amino-2-oxoethyl)-5-methylhexanoic acid;(3S)-oct-1-en-3-amine
SMILESC=C[C@@H](N)CCCCC.CC(C)C[C@H](CC(N)=O)CC(=O)O
InChIInChI=1S/C9H17NO3.C8H17N/c1-6(2)3-7(4-8(10)11)5-9(12)13;1-3-5-6-7-8(9)4-2/h6-7H,3-5H2,1-2H3,(H2,10,11)(H,12,13);4,8H,2-3,5-7,9H2,1H3/t7-;8-/m11/s1
InChIKeyWRHCVSLMJFQHKV-GAIJEYQGSA-N
MW314.47 g/mol
LogP3.08
Rot. Bonds11

About (3R)-3-(2-amino-2-oxoethyl)-5-methylhexanoic acid;(3S)-oct-1-en-3-amine

(3R)-3-(2-amino-2-oxoethyl)-5-methylhexanoic acid;(3S)-oct-1-en-3-amine (PubChem CID 87267021) has the molecular formula C17H34N2O3 and a molecular weight of 314.47 g/mol. Its IUPAC name is (3R)-3-(2-amino-2-oxoethyl)-5-methylhexanoic acid;(3S)-oct-1-en-3-amine.

Molecular Properties

Compound Name(3R)-3-(2-amino-2-oxoethyl)-5-methylhexanoic acid;(3S)-oct-1-en-3-amine
PubChem CID87267021
Molecular FormulaC17H34N2O3
Molecular Weight314.47 g/mol
Exact Mass314.26
IUPAC Name(3R)-3-(2-amino-2-oxoethyl)-5-methylhexanoic acid;(3S)-oct-1-en-3-amine
SMILESC=C[C@@H](N)CCCCC.CC(C)C[C@H](CC(N)=O)CC(=O)O
InChIInChI=1S/C9H17NO3.C8H17N/c1-6(2)3-7(4-8(10)11)5-9(12)13;1-3-5-6-7-8(9)4-2/h6-7H,3-5H2,1-2H3,(H2,10,11)(H,12,13);4,8H,2-3,5-7,9H2,1H3/t7-;8-/m11/s1
InChIKeyWRHCVSLMJFQHKV-GAIJEYQGSA-N
XLogP3.08
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R)-3-(2-amino-2-oxoethyl)-5-methylhexanoic acid;(3S)-oct-1-en-3-amine 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)-5-methyl-3-[2-[[(3R)-oct-1-en-3-yl]amino]-2-oxoethyl]hexanoic acid
CID 87615441
3-tetradecylheptadecanamide
CID 89491134
5-methyl-3-(2-methylpropyl)hexanamide
CID 87709322
3-propyloctanamide
CID 87886173
3-tetradecyloctadecanoic acid
CID 18954670
3-heptylpentanedioic acid
CID 14574131
hexane-2,5-diol;3-hexylundecanoic acid
CID 87784320
(3R)-3-(2-amino-2-oxoethyl)-6-methyl-5-propan-2-ylheptanoic acid
CID 163670628
3-aminoundecanamide
CID 154005326
3-aminononanoic acid
CID 2832746
5-methyl-3-[(octanoylamino)methyl]hexanoic acid
CID 65492458
3-(2-hydroxyethyl)nonanoic acid
CID 87790478

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2-amino-2-oxoethyl)-5-methylhexanoic acid;(3S)-oct-1-en-3-amine?
The IUPAC name of (3R)-3-(2-amino-2-oxoethyl)-5-methylhexanoic acid;(3S)-oct-1-en-3-amine (CID 87267021) is (3R)-3-(2-amino-2-oxoethyl)-5-methylhexanoic acid;(3S)-oct-1-en-3-amine.
What is the SMILES notation for (3R)-3-(2-amino-2-oxoethyl)-5-methylhexanoic acid;(3S)-oct-1-en-3-amine?
The canonical SMILES for (3R)-3-(2-amino-2-oxoethyl)-5-methylhexanoic acid;(3S)-oct-1-en-3-amine is C=C[C@@H](N)CCCCC.CC(C)C[C@H](CC(N)=O)CC(=O)O.
What is the InChIKey of (3R)-3-(2-amino-2-oxoethyl)-5-methylhexanoic acid;(3S)-oct-1-en-3-amine?
The InChIKey is WRHCVSLMJFQHKV-GAIJEYQGSA-N. The full InChI is InChI=1S/C9H17NO3.C8H17N/c1-6(2)3-7(4-8(10)11)5-9(12)13;1-3-5-6-7-8(9)4-2/h6-7H,3-5H2,1-2H3,(H2,10,11)(H,12,13);4,8H,2-3,5-7,9H2,1H3/t7-;8-/m11/s1.
What are the key properties of (3R)-3-(2-amino-2-oxoethyl)-5-methylhexanoic acid;(3S)-oct-1-en-3-amine?
(3R)-3-(2-amino-2-oxoethyl)-5-methylhexanoic acid;(3S)-oct-1-en-3-amine has a molecular weight of 314.47 g/mol, XLogP of 3.08, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2-amino-2-oxoethyl)-5-methylhexanoic acid;(3S)-oct-1-en-3-amine is sourced from PubChem (CID 87267021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).