2-[[(Z)-octadec-9-enoyl]amino]-3-oxobutanoic acid

C22H39NO4 — CID 88607469

IUPAC2-[[(Z)-octadec-9-enoyl]amino]-3-oxobutanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NC(C(C)=O)C(=O)O
InChIInChI=1S/C22H39NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(25)23-21(19(2)24)22(26)27/h10-11,21H,3-9,12-18H2,1-2H3,(H,23,25)(H,26,27)/b11-10-
InChIKeyDXCJDZGIKJIKPU-KHPPLWFESA-N
MW381.56 g/mol
LogP5.18
Rot. Bonds18

About 2-[[(Z)-octadec-9-enoyl]amino]-3-oxobutanoic acid

2-[[(Z)-octadec-9-enoyl]amino]-3-oxobutanoic acid (PubChem CID 88607469) has the molecular formula C22H39NO4 and a molecular weight of 381.56 g/mol. Its IUPAC name is 2-[[(Z)-octadec-9-enoyl]amino]-3-oxobutanoic acid.

Molecular Properties

Compound Name2-[[(Z)-octadec-9-enoyl]amino]-3-oxobutanoic acid
PubChem CID88607469
Molecular FormulaC22H39NO4
Molecular Weight381.56 g/mol
Exact Mass381.29
IUPAC Name2-[[(Z)-octadec-9-enoyl]amino]-3-oxobutanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NC(C(C)=O)C(=O)O
InChIInChI=1S/C22H39NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(25)23-21(19(2)24)22(26)27/h10-11,21H,3-9,12-18H2,1-2H3,(H,23,25)(H,26,27)/b11-10-
InChIKeyDXCJDZGIKJIKPU-KHPPLWFESA-N
XLogP5.18
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.56
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(octadec-9-enoylamino)butanoic acid
CID 85040613
(2S)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]propanoic acid
CID 171117019
(2S)-3-amino-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid;hydrochloride
CID 155550276
(Z)-N-(1-hydroxypropyl)octadec-9-enamide
CID 159234063
N-(1-hydroxypropyl)octadec-9-enamide
CID 173100220
(9Z,11E)-N-(3-oxobutan-2-yl)octadeca-9,11-dienamide
CID 158414740
methane;4-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid
CID 157439581
(2S)-4-amino-4-oxo-2-[[(Z)-pentadec-9-enoyl]amino]butanoic acid
CID 171116631
2-[[(Z)-octadec-9-enoyl]amino]-4-sulfanylbutanoic acid
CID 155102669
(Z)-N-[(2R)-1-hydroxypropan-2-yl]docos-13-enamide
CID 53318751
N-(1-hydroxypropan-2-yl)tetracos-15-enamide
CID 173265118
(E)-N-[(2S)-1-hydroxypropan-2-yl]octadec-9-enamide
CID 66509136

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-octadec-9-enoyl]amino]-3-oxobutanoic acid?
The IUPAC name of 2-[[(Z)-octadec-9-enoyl]amino]-3-oxobutanoic acid (CID 88607469) is 2-[[(Z)-octadec-9-enoyl]amino]-3-oxobutanoic acid.
What is the SMILES notation for 2-[[(Z)-octadec-9-enoyl]amino]-3-oxobutanoic acid?
The canonical SMILES for 2-[[(Z)-octadec-9-enoyl]amino]-3-oxobutanoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)NC(C(C)=O)C(=O)O.
What is the InChIKey of 2-[[(Z)-octadec-9-enoyl]amino]-3-oxobutanoic acid?
The InChIKey is DXCJDZGIKJIKPU-KHPPLWFESA-N. The full InChI is InChI=1S/C22H39NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(25)23-21(19(2)24)22(26)27/h10-11,21H,3-9,12-18H2,1-2H3,(H,23,25)(H,26,27)/b11-10-.
What are the key properties of 2-[[(Z)-octadec-9-enoyl]amino]-3-oxobutanoic acid?
2-[[(Z)-octadec-9-enoyl]amino]-3-oxobutanoic acid has a molecular weight of 381.56 g/mol, XLogP of 5.18, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-octadec-9-enoyl]amino]-3-oxobutanoic acid is sourced from PubChem (CID 88607469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).