(3R)-5-methyl-3-[2-[[(3R)-oct-1-en-3-yl]amino]-2-oxoethyl]hexanoic acid

C17H31NO3 — CID 87615441

IUPAC(3R)-5-methyl-3-[2-[[(3R)-oct-1-en-3-yl]amino]-2-oxoethyl]hexanoic acid
SMILESC=C[C@@H](CCCCC)NC(=O)C[C@H](CC(=O)O)CC(C)C
InChIInChI=1S/C17H31NO3/c1-5-7-8-9-15(6-2)18-16(19)11-14(10-13(3)4)12-17(20)21/h6,13-15H,2,5,7-12H2,1,3-4H3,(H,18,19)(H,20,21)/t14-,15+/m1/s1
InChIKeyCTPYRAHVCGLPSN-CABCVRRESA-N
MW297.44 g/mol
LogP3.76
Rot. Bonds12

About (3R)-5-methyl-3-[2-[[(3R)-oct-1-en-3-yl]amino]-2-oxoethyl]hexanoic acid

(3R)-5-methyl-3-[2-[[(3R)-oct-1-en-3-yl]amino]-2-oxoethyl]hexanoic acid (PubChem CID 87615441) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is (3R)-5-methyl-3-[2-[[(3R)-oct-1-en-3-yl]amino]-2-oxoethyl]hexanoic acid.

Molecular Properties

Compound Name(3R)-5-methyl-3-[2-[[(3R)-oct-1-en-3-yl]amino]-2-oxoethyl]hexanoic acid
PubChem CID87615441
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Name(3R)-5-methyl-3-[2-[[(3R)-oct-1-en-3-yl]amino]-2-oxoethyl]hexanoic acid
SMILESC=C[C@@H](CCCCC)NC(=O)C[C@H](CC(=O)O)CC(C)C
InChIInChI=1S/C17H31NO3/c1-5-7-8-9-15(6-2)18-16(19)11-14(10-13(3)4)12-17(20)21/h6,13-15H,2,5,7-12H2,1,3-4H3,(H,18,19)(H,20,21)/t14-,15+/m1/s1
InChIKeyCTPYRAHVCGLPSN-CABCVRRESA-N
XLogP3.76
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R)-5-methyl-3-[2-[[(3R)-oct-1-en-3-yl]amino]-2-oxoethyl]hexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(3R)-3-(2-amino-2-oxoethyl)-5-methylhexanoic acid;(3S)-oct-1-en-3-amine
CID 87267021
5-methyl-3-[(octanoylamino)methyl]hexanoic acid
CID 65492458
3-tetradecyloctadecanoic acid
CID 18954670
3-heptylpentanedioic acid
CID 14574131
3-butyl-N-propan-2-yloctanamide
CID 90867024
(3R)-3-(decanoylamino)-5-methylhexanoic acid
CID 10380017
(3S)-5-methyl-3-[(2-methylhexanoylamino)methyl]hexanoic acid
CID 114246037
3-(2-hydroxyethyl)nonanoic acid
CID 87790478
2,4-dimethyl-N-pentadecan-8-ylpentanamide
CID 135127559
(3S)-3-(hydroxymethyl)decanoic acid
CID 88616770
bis(3-ethyloctanoic acid);nickel
CID 176656697
3-ethyloctanoic acid;neodymium
CID 174650378

Frequently Asked Questions

What is the IUPAC name of (3R)-5-methyl-3-[2-[[(3R)-oct-1-en-3-yl]amino]-2-oxoethyl]hexanoic acid?
The IUPAC name of (3R)-5-methyl-3-[2-[[(3R)-oct-1-en-3-yl]amino]-2-oxoethyl]hexanoic acid (CID 87615441) is (3R)-5-methyl-3-[2-[[(3R)-oct-1-en-3-yl]amino]-2-oxoethyl]hexanoic acid.
What is the SMILES notation for (3R)-5-methyl-3-[2-[[(3R)-oct-1-en-3-yl]amino]-2-oxoethyl]hexanoic acid?
The canonical SMILES for (3R)-5-methyl-3-[2-[[(3R)-oct-1-en-3-yl]amino]-2-oxoethyl]hexanoic acid is C=C[C@@H](CCCCC)NC(=O)C[C@H](CC(=O)O)CC(C)C.
What is the InChIKey of (3R)-5-methyl-3-[2-[[(3R)-oct-1-en-3-yl]amino]-2-oxoethyl]hexanoic acid?
The InChIKey is CTPYRAHVCGLPSN-CABCVRRESA-N. The full InChI is InChI=1S/C17H31NO3/c1-5-7-8-9-15(6-2)18-16(19)11-14(10-13(3)4)12-17(20)21/h6,13-15H,2,5,7-12H2,1,3-4H3,(H,18,19)(H,20,21)/t14-,15+/m1/s1.
What are the key properties of (3R)-5-methyl-3-[2-[[(3R)-oct-1-en-3-yl]amino]-2-oxoethyl]hexanoic acid?
(3R)-5-methyl-3-[2-[[(3R)-oct-1-en-3-yl]amino]-2-oxoethyl]hexanoic acid has a molecular weight of 297.44 g/mol, XLogP of 3.76, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-methyl-3-[2-[[(3R)-oct-1-en-3-yl]amino]-2-oxoethyl]hexanoic acid is sourced from PubChem (CID 87615441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).