2,3-bis(octadec-9-enoylamino)-2-propylbutanedioic acid

C43H78N2O6 — CID 173237567

IUPAC2,3-bis(octadec-9-enoylamino)-2-propylbutanedioic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)NC(C(=O)O)C(CCC)(NC(=O)CCCCCCCC=CCCCCCCCC)C(=O)O
InChIInChI=1S/C43H78N2O6/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(46)44-40(41(48)49)43(37-6-3,42(50)51)45-39(47)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h19-22,40H,4-18,23-37H2,1-3H3,(H,44,46)(H,45,47)(H,48,49)(H,50,51)
InChIKeyYWCJQMCHWCWOQS-UHFFFAOYSA-N
MW719.11 g/mol
LogP11.37
Rot. Bonds37

About 2,3-bis(octadec-9-enoylamino)-2-propylbutanedioic acid

2,3-bis(octadec-9-enoylamino)-2-propylbutanedioic acid (PubChem CID 173237567) has the molecular formula C43H78N2O6 and a molecular weight of 719.11 g/mol. Its IUPAC name is 2,3-bis(octadec-9-enoylamino)-2-propylbutanedioic acid.

Molecular Properties

Compound Name2,3-bis(octadec-9-enoylamino)-2-propylbutanedioic acid
PubChem CID173237567
Molecular FormulaC43H78N2O6
Molecular Weight719.11 g/mol
Exact Mass718.59
IUPAC Name2,3-bis(octadec-9-enoylamino)-2-propylbutanedioic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)NC(C(=O)O)C(CCC)(NC(=O)CCCCCCCC=CCCCCCCCC)C(=O)O
InChIInChI=1S/C43H78N2O6/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(46)44-40(41(48)49)43(37-6-3,42(50)51)45-39(47)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h19-22,40H,4-18,23-37H2,1-3H3,(H,44,46)(H,45,47)(H,48,49)(H,50,51)
InChIKeyYWCJQMCHWCWOQS-UHFFFAOYSA-N
XLogP11.37
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds37
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.11
LogP ≤ 511.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(Z)-octadec-9-enoyl]amino]-3-oxobutanoic acid
CID 88607469
2-(octadec-9-enoylamino)butanoic acid
CID 85040613
(2S)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]propanoic acid
CID 171117019
(2S)-4-amino-4-oxo-2-[[(Z)-pentadec-9-enoyl]amino]butanoic acid
CID 171116631
(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
methane;4-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid
CID 157439581
2-[[(Z)-octadec-9-enoyl]amino]-4-sulfanylbutanoic acid
CID 155102669
(2R)-2-(dodecanoylamino)-2-icosan-9-ylpentanedioic acid
CID 87350165
(Z)-N-[(2R)-1-hydroxypropan-2-yl]docos-13-enamide
CID 53318751
(E)-N-[(2S)-1-hydroxypropan-2-yl]octadec-9-enamide
CID 66509136

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(octadec-9-enoylamino)-2-propylbutanedioic acid?
The IUPAC name of 2,3-bis(octadec-9-enoylamino)-2-propylbutanedioic acid (CID 173237567) is 2,3-bis(octadec-9-enoylamino)-2-propylbutanedioic acid.
What is the SMILES notation for 2,3-bis(octadec-9-enoylamino)-2-propylbutanedioic acid?
The canonical SMILES for 2,3-bis(octadec-9-enoylamino)-2-propylbutanedioic acid is CCCCCCCCC=CCCCCCCCC(=O)NC(C(=O)O)C(CCC)(NC(=O)CCCCCCCC=CCCCCCCCC)C(=O)O.
What is the InChIKey of 2,3-bis(octadec-9-enoylamino)-2-propylbutanedioic acid?
The InChIKey is YWCJQMCHWCWOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H78N2O6/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(46)44-40(41(48)49)43(37-6-3,42(50)51)45-39(47)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h19-22,40H,4-18,23-37H2,1-3H3,(H,44,46)(H,45,47)(H,48,49)(H,50,51).
What are the key properties of 2,3-bis(octadec-9-enoylamino)-2-propylbutanedioic acid?
2,3-bis(octadec-9-enoylamino)-2-propylbutanedioic acid has a molecular weight of 719.11 g/mol, XLogP of 11.37, 37 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(octadec-9-enoylamino)-2-propylbutanedioic acid is sourced from PubChem (CID 173237567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).