2-[[(Z)-octadec-9-enoyl]amino]-4-sulfanylbutanoic acid

C22H41NO3S — CID 155102669

IUPAC2-[[(Z)-octadec-9-enoyl]amino]-4-sulfanylbutanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NC(CCS)C(=O)O
InChIInChI=1S/C22H41NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(18-19-27)22(25)26/h9-10,20,27H,2-8,11-19H2,1H3,(H,23,24)(H,25,26)/b10-9-
InChIKeyHJEXMDUWYPNFNH-KTKRTIGZSA-N
MW399.64 g/mol
LogP5.91
Rot. Bonds19

About 2-[[(Z)-octadec-9-enoyl]amino]-4-sulfanylbutanoic acid

2-[[(Z)-octadec-9-enoyl]amino]-4-sulfanylbutanoic acid (PubChem CID 155102669) has the molecular formula C22H41NO3S and a molecular weight of 399.64 g/mol. Its IUPAC name is 2-[[(Z)-octadec-9-enoyl]amino]-4-sulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[(Z)-octadec-9-enoyl]amino]-4-sulfanylbutanoic acid
PubChem CID155102669
Molecular FormulaC22H41NO3S
Molecular Weight399.64 g/mol
Exact Mass399.28
IUPAC Name2-[[(Z)-octadec-9-enoyl]amino]-4-sulfanylbutanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NC(CCS)C(=O)O
InChIInChI=1S/C22H41NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(18-19-27)22(25)26/h9-10,20,27H,2-8,11-19H2,1H3,(H,23,24)(H,25,26)/b10-9-
InChIKeyHJEXMDUWYPNFNH-KTKRTIGZSA-N
XLogP5.91
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.64
LogP ≤ 55.91
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[[(Z)-octadec-9-enoyl]amino]-4-sulfanylbutanoic acid 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

(2R)-2-(decanoylamino)-4-sulfanylbutanoic acid
CID 88510287
(2S)-2-(decanoylamino)-4-sulfanylbutanoic acid
CID 54099715
2-(octadec-9-enoylamino)butanoic acid
CID 85040613
(2S)-5-amino-2-[[(Z)-hexadec-9-enoyl]amino]pentanoic acid
CID 171116958
5-amino-2-(nonadec-9-enoylamino)-5-oxopentanoic acid
CID 123328300
5-amino-5-oxo-2-[[(E)-tetracos-15-enoyl]amino]pentanoic acid
CID 156963106
(2S)-5-amino-2-[[(Z)-icos-11-enoyl]amino]-5-oxopentanoic acid
CID 171116799
(2S)-5-amino-2-[[(Z)-pentadec-9-enoyl]amino]pentanoic acid
CID 171116957
(2S)-5-amino-2-[[(Z)-heptadec-9-enoyl]amino]-5-oxopentanoic acid
CID 171116793
(2S)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]propanoic acid
CID 171117019
(2S)-6-amino-2-[[(E)-octadec-9-enoyl]amino]hexanoic acid
CID 87767836
(2S)-3-amino-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid;hydrochloride
CID 155550276

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-octadec-9-enoyl]amino]-4-sulfanylbutanoic acid?
The IUPAC name of 2-[[(Z)-octadec-9-enoyl]amino]-4-sulfanylbutanoic acid (CID 155102669) is 2-[[(Z)-octadec-9-enoyl]amino]-4-sulfanylbutanoic acid.
What is the SMILES notation for 2-[[(Z)-octadec-9-enoyl]amino]-4-sulfanylbutanoic acid?
The canonical SMILES for 2-[[(Z)-octadec-9-enoyl]amino]-4-sulfanylbutanoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)NC(CCS)C(=O)O.
What is the InChIKey of 2-[[(Z)-octadec-9-enoyl]amino]-4-sulfanylbutanoic acid?
The InChIKey is HJEXMDUWYPNFNH-KTKRTIGZSA-N. The full InChI is InChI=1S/C22H41NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(18-19-27)22(25)26/h9-10,20,27H,2-8,11-19H2,1H3,(H,23,24)(H,25,26)/b10-9-.
What are the key properties of 2-[[(Z)-octadec-9-enoyl]amino]-4-sulfanylbutanoic acid?
2-[[(Z)-octadec-9-enoyl]amino]-4-sulfanylbutanoic acid has a molecular weight of 399.64 g/mol, XLogP of 5.91, 19 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-octadec-9-enoyl]amino]-4-sulfanylbutanoic acid is sourced from PubChem (CID 155102669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).