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

C17H31NO3 — CID 87267034

IUPAC(3S)-5-methyl-3-[2-[[(3S)-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+/m0/s1
InChIKeyCTPYRAHVCGLPSN-LSDHHAIUSA-N
MW297.44 g/mol
LogP3.76
Rot. Bonds12

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

(3S)-5-methyl-3-[2-[[(3S)-oct-1-en-3-yl]amino]-2-oxoethyl]hexanoic acid (PubChem CID 87267034) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is (3S)-5-methyl-3-[2-[[(3S)-oct-1-en-3-yl]amino]-2-oxoethyl]hexanoic acid.

Molecular Properties

Compound Name(3S)-5-methyl-3-[2-[[(3S)-oct-1-en-3-yl]amino]-2-oxoethyl]hexanoic acid
PubChem CID87267034
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Name(3S)-5-methyl-3-[2-[[(3S)-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+/m0/s1
InChIKeyCTPYRAHVCGLPSN-LSDHHAIUSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-methyl-3-[2-[[(3S)-oct-1-en-3-yl]amino]-2-oxoethyl]hexanoic acid?
The IUPAC name of (3S)-5-methyl-3-[2-[[(3S)-oct-1-en-3-yl]amino]-2-oxoethyl]hexanoic acid (CID 87267034) is (3S)-5-methyl-3-[2-[[(3S)-oct-1-en-3-yl]amino]-2-oxoethyl]hexanoic acid.
What is the SMILES notation for (3S)-5-methyl-3-[2-[[(3S)-oct-1-en-3-yl]amino]-2-oxoethyl]hexanoic acid?
The canonical SMILES for (3S)-5-methyl-3-[2-[[(3S)-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 (3S)-5-methyl-3-[2-[[(3S)-oct-1-en-3-yl]amino]-2-oxoethyl]hexanoic acid?
The InChIKey is CTPYRAHVCGLPSN-LSDHHAIUSA-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+/m0/s1.
What are the key properties of (3S)-5-methyl-3-[2-[[(3S)-oct-1-en-3-yl]amino]-2-oxoethyl]hexanoic acid?
(3S)-5-methyl-3-[2-[[(3S)-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 (3S)-5-methyl-3-[2-[[(3S)-oct-1-en-3-yl]amino]-2-oxoethyl]hexanoic acid is sourced from PubChem (CID 87267034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).