2-amino-4-[(5Z)-5-ethenylocta-5,7-dienyl]sulfanylbutanoic acid

C14H23NO2S — CID 170770358

IUPAC2-amino-4-[(5Z)-5-ethenylocta-5,7-dienyl]sulfanylbutanoic acid
SMILESC=C/C=C(\C=C)CCCCSCCC(N)C(=O)O
InChIInChI=1S/C14H23NO2S/c1-3-7-12(4-2)8-5-6-10-18-11-9-13(15)14(16)17/h3-4,7,13H,1-2,5-6,8-11,15H2,(H,16,17)/b12-7+
InChIKeyQAOWAZDJVZIBCP-KPKJPENVSA-N
MW269.41 g/mol
LogP2.99
Rot. Bonds11

About 2-amino-4-[(5Z)-5-ethenylocta-5,7-dienyl]sulfanylbutanoic acid

2-amino-4-[(5Z)-5-ethenylocta-5,7-dienyl]sulfanylbutanoic acid (PubChem CID 170770358) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is 2-amino-4-[(5Z)-5-ethenylocta-5,7-dienyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-[(5Z)-5-ethenylocta-5,7-dienyl]sulfanylbutanoic acid
PubChem CID170770358
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC Name2-amino-4-[(5Z)-5-ethenylocta-5,7-dienyl]sulfanylbutanoic acid
SMILESC=C/C=C(\C=C)CCCCSCCC(N)C(=O)O
InChIInChI=1S/C14H23NO2S/c1-3-7-12(4-2)8-5-6-10-18-11-9-13(15)14(16)17/h3-4,7,13H,1-2,5-6,8-11,15H2,(H,16,17)/b12-7+
InChIKeyQAOWAZDJVZIBCP-KPKJPENVSA-N
XLogP2.99
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(3-amino-3-carboxypropyl)sulfanylhexanoic acid
CID 11673234
2-amino-4-[3-(3-amino-3-carboxypropyl)sulfanylpropylsulfanyl]butanoic acid
CID 110192936
(2R)-2-amino-4-(3-chloropropylsulfanyl)butanoic acid
CID 87113695
(2S)-2-amino-4-(3-chloropropylsulfanyl)butanoic acid
CID 87113694
(2S)-2-amino-4-(4-methylpentylsulfanyl)butanoic acid
CID 134212604
2-amino-4-(3-methylbut-3-enylsulfanyl)butanoic acid
CID 114472697
2-[[(3S)-3-amino-3-carboxypropyl]sulfanylmethyl]propanedioic acid
CID 87535505
2-amino-4-(3-amino-4-oxopentyl)sulfanylbutanoic acid
CID 159551936
5-[(2R)-2-amino-2-carboxyethyl]sulfanylpentanoic acid
CID 11665727
3-(2-ethenylpenta-2,4-dienylsulfanyl)propanoic acid
CID 123311297
(2R)-2-amino-4-(hydroxymethylsulfanyl)butanoic acid
CID 87253525
2-amino-4-[2-(carboxymethylsulfanyl)ethylsulfanyl]butanoic acid
CID 11622975

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(5Z)-5-ethenylocta-5,7-dienyl]sulfanylbutanoic acid?
The IUPAC name of 2-amino-4-[(5Z)-5-ethenylocta-5,7-dienyl]sulfanylbutanoic acid (CID 170770358) is 2-amino-4-[(5Z)-5-ethenylocta-5,7-dienyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-amino-4-[(5Z)-5-ethenylocta-5,7-dienyl]sulfanylbutanoic acid?
The canonical SMILES for 2-amino-4-[(5Z)-5-ethenylocta-5,7-dienyl]sulfanylbutanoic acid is C=C/C=C(\C=C)CCCCSCCC(N)C(=O)O.
What is the InChIKey of 2-amino-4-[(5Z)-5-ethenylocta-5,7-dienyl]sulfanylbutanoic acid?
The InChIKey is QAOWAZDJVZIBCP-KPKJPENVSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-3-7-12(4-2)8-5-6-10-18-11-9-13(15)14(16)17/h3-4,7,13H,1-2,5-6,8-11,15H2,(H,16,17)/b12-7+.
What are the key properties of 2-amino-4-[(5Z)-5-ethenylocta-5,7-dienyl]sulfanylbutanoic acid?
2-amino-4-[(5Z)-5-ethenylocta-5,7-dienyl]sulfanylbutanoic acid has a molecular weight of 269.41 g/mol, XLogP of 2.99, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(5Z)-5-ethenylocta-5,7-dienyl]sulfanylbutanoic acid is sourced from PubChem (CID 170770358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).