4-[[(Z)-octadec-9-enyl]amino]-4-oxo-3-sulfobutanoic acid

C22H41NO6S — CID 20846321

IUPAC4-[[(Z)-octadec-9-enyl]amino]-4-oxo-3-sulfobutanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCNC(=O)C(CC(=O)O)S(=O)(=O)O
InChIInChI=1S/C22H41NO6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-22(26)20(19-21(24)25)30(27,28)29/h9-10,20H,2-8,11-19H2,1H3,(H,23,26)(H,24,25)(H,27,28,29)/b10-9-
InChIKeyRRIHBWXTKLECIF-KTKRTIGZSA-N
MW447.64 g/mol
LogP4.87
Rot. Bonds20

About 4-[[(Z)-octadec-9-enyl]amino]-4-oxo-3-sulfobutanoic acid

4-[[(Z)-octadec-9-enyl]amino]-4-oxo-3-sulfobutanoic acid (PubChem CID 20846321) has the molecular formula C22H41NO6S and a molecular weight of 447.64 g/mol. Its IUPAC name is 4-[[(Z)-octadec-9-enyl]amino]-4-oxo-3-sulfobutanoic acid.

Molecular Properties

Compound Name4-[[(Z)-octadec-9-enyl]amino]-4-oxo-3-sulfobutanoic acid
PubChem CID20846321
Molecular FormulaC22H41NO6S
Molecular Weight447.64 g/mol
Exact Mass447.27
IUPAC Name4-[[(Z)-octadec-9-enyl]amino]-4-oxo-3-sulfobutanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCNC(=O)C(CC(=O)O)S(=O)(=O)O
InChIInChI=1S/C22H41NO6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-22(26)20(19-21(24)25)30(27,28)29/h9-10,20H,2-8,11-19H2,1H3,(H,23,26)(H,24,25)(H,27,28,29)/b10-9-
InChIKeyRRIHBWXTKLECIF-KTKRTIGZSA-N
XLogP4.87
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.64
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[[(Z)-octadec-9-enyl]amino]-4-oxo-3-sulfobutanoic acid with MolForge

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Related Compounds

CID 170845356
CID 170845356
1-[(Z)-octadec-9-enyl]-3-[6-[[(Z)-octadec-9-enyl]carbamoylamino]hexyl]urea
CID 159541193
3-[[(Z)-octadec-9-enyl]amino]butanoic acid
CID 88624856
N-octyloctan-1-amine;2-sulfobutanedioic acid
CID 87358391
(2R)-2-hydroxy-N-octadec-9-enylpropanamide
CID 123550405
disodium;4-[[(E)-octadec-9-enyl]amino]-4-oxo-2-sulfonatobutanoate
CID 11970577
1-octadec-9-enyl-3-propylurea
CID 85374995
N-hexadecyloctadec-9-enamide;sulfuric acid
CID 173436685
4-(dodecylamino)-1-(1-hydroxyethylamino)-1,4-dioxobutane-2-sulfonic acid
CID 87478892
(2R)-4-(octadecylamino)-4-oxo-2-sulfobutanoic acid
CID 76971667
2-hydroxy-N-octadec-9-enyloctadecanamide
CID 173109988
2-(2-methyloctadec-9-enoylamino)ethanesulfonic acid
CID 54510106

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-octadec-9-enyl]amino]-4-oxo-3-sulfobutanoic acid?
The IUPAC name of 4-[[(Z)-octadec-9-enyl]amino]-4-oxo-3-sulfobutanoic acid (CID 20846321) is 4-[[(Z)-octadec-9-enyl]amino]-4-oxo-3-sulfobutanoic acid.
What is the SMILES notation for 4-[[(Z)-octadec-9-enyl]amino]-4-oxo-3-sulfobutanoic acid?
The canonical SMILES for 4-[[(Z)-octadec-9-enyl]amino]-4-oxo-3-sulfobutanoic acid is CCCCCCCC/C=C\CCCCCCCCNC(=O)C(CC(=O)O)S(=O)(=O)O.
What is the InChIKey of 4-[[(Z)-octadec-9-enyl]amino]-4-oxo-3-sulfobutanoic acid?
The InChIKey is RRIHBWXTKLECIF-KTKRTIGZSA-N. The full InChI is InChI=1S/C22H41NO6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-22(26)20(19-21(24)25)30(27,28)29/h9-10,20H,2-8,11-19H2,1H3,(H,23,26)(H,24,25)(H,27,28,29)/b10-9-.
What are the key properties of 4-[[(Z)-octadec-9-enyl]amino]-4-oxo-3-sulfobutanoic acid?
4-[[(Z)-octadec-9-enyl]amino]-4-oxo-3-sulfobutanoic acid has a molecular weight of 447.64 g/mol, XLogP of 4.87, 20 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-octadec-9-enyl]amino]-4-oxo-3-sulfobutanoic acid is sourced from PubChem (CID 20846321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).