(3S,8R)-8-(butylamino)-3-ethenylheptadeca-4,6-diynoic acid

C23H37NO2 — CID 71761360

IUPAC(3S,8R)-8-(butylamino)-3-ethenylheptadeca-4,6-diynoic acid
SMILESC=C[C@@H](C#CC#C[C@@H](CCCCCCCCC)NCCCC)CC(=O)O
InChIInChI=1S/C23H37NO2/c1-4-7-9-10-11-12-13-17-22(24-19-8-5-2)18-15-14-16-21(6-3)20-23(25)26/h6,21-22,24H,3-5,7-13,17,19-20H2,1-2H3,(H,25,26)/t21-,22+/m0/s1
InChIKeyMHJCKXKLEPLNRG-FCHUYYIVSA-N
MW359.55 g/mol
LogP5.17
Rot. Bonds15

About (3S,8R)-8-(butylamino)-3-ethenylheptadeca-4,6-diynoic acid

(3S,8R)-8-(butylamino)-3-ethenylheptadeca-4,6-diynoic acid (PubChem CID 71761360) has the molecular formula C23H37NO2 and a molecular weight of 359.55 g/mol. Its IUPAC name is (3S,8R)-8-(butylamino)-3-ethenylheptadeca-4,6-diynoic acid.

Molecular Properties

Compound Name(3S,8R)-8-(butylamino)-3-ethenylheptadeca-4,6-diynoic acid
PubChem CID71761360
Molecular FormulaC23H37NO2
Molecular Weight359.55 g/mol
Exact Mass359.28
IUPAC Name(3S,8R)-8-(butylamino)-3-ethenylheptadeca-4,6-diynoic acid
SMILESC=C[C@@H](C#CC#C[C@@H](CCCCCCCCC)NCCCC)CC(=O)O
InChIInChI=1S/C23H37NO2/c1-4-7-9-10-11-12-13-17-22(24-19-8-5-2)18-15-14-16-21(6-3)20-23(25)26/h6,21-22,24H,3-5,7-13,17,19-20H2,1-2H3,(H,25,26)/t21-,22+/m0/s1
InChIKeyMHJCKXKLEPLNRG-FCHUYYIVSA-N
XLogP5.17
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.55
LogP ≤ 55.17
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(3S,8R)-8-(butylamino)heptadec-1-en-4,6-diyn-3-ol
CID 71761408
(3S,8R)-3-ethenyl-8-[(5-methyl-1,2-oxazole-3-carbonyl)amino]heptadeca-4,6-diynoic acid
CID 71761447
3-(undecylamino)butanoic acid
CID 57087674
N-tetradecan-3-ylprop-2-enamide
CID 54185556
9-(prop-2-enoylamino)octadecanoic acid
CID 88669538
3,4-dibutyloctadecanoic acid
CID 91161686
N-tridecan-5-ylprop-2-enamide
CID 141277245
2-(decylamino)butanedioic acid
CID 11162902
(3S)-3-(butylamino)-4-oxobutanoic acid
CID 173338581
3-(propylamino)octanoic acid
CID 65236030
3-tetradecyloctadecanoic acid
CID 18954670
3-heptylpentanedioic acid
CID 14574131

Frequently Asked Questions

What is the IUPAC name of (3S,8R)-8-(butylamino)-3-ethenylheptadeca-4,6-diynoic acid?
The IUPAC name of (3S,8R)-8-(butylamino)-3-ethenylheptadeca-4,6-diynoic acid (CID 71761360) is (3S,8R)-8-(butylamino)-3-ethenylheptadeca-4,6-diynoic acid.
What is the SMILES notation for (3S,8R)-8-(butylamino)-3-ethenylheptadeca-4,6-diynoic acid?
The canonical SMILES for (3S,8R)-8-(butylamino)-3-ethenylheptadeca-4,6-diynoic acid is C=C[C@@H](C#CC#C[C@@H](CCCCCCCCC)NCCCC)CC(=O)O.
What is the InChIKey of (3S,8R)-8-(butylamino)-3-ethenylheptadeca-4,6-diynoic acid?
The InChIKey is MHJCKXKLEPLNRG-FCHUYYIVSA-N. The full InChI is InChI=1S/C23H37NO2/c1-4-7-9-10-11-12-13-17-22(24-19-8-5-2)18-15-14-16-21(6-3)20-23(25)26/h6,21-22,24H,3-5,7-13,17,19-20H2,1-2H3,(H,25,26)/t21-,22+/m0/s1.
What are the key properties of (3S,8R)-8-(butylamino)-3-ethenylheptadeca-4,6-diynoic acid?
(3S,8R)-8-(butylamino)-3-ethenylheptadeca-4,6-diynoic acid has a molecular weight of 359.55 g/mol, XLogP of 5.17, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R)-8-(butylamino)-3-ethenylheptadeca-4,6-diynoic acid is sourced from PubChem (CID 71761360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).