dimethyl (2S)-2-[[(E)-2-fluorooctadec-3-enoyl]amino]butanedioate

C24H42FNO5 — CID 135026912

IUPACdimethyl (2S)-2-[[(E)-2-fluorooctadec-3-enoyl]amino]butanedioate
SMILESCCCCCCCCCCCCCC/C=C/C(F)C(=O)N[C@@H](CC(=O)OC)C(=O)OC
InChIInChI=1S/C24H42FNO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(25)23(28)26-21(24(29)31-3)19-22(27)30-2/h17-18,20-21H,4-16,19H2,1-3H3,(H,26,28)/b18-17+/t20?,21-/m0/s1
InChIKeyRUJVWUYQCXZKED-HKRGFQSESA-N
MW443.60 g/mol
LogP5.19
Rot. Bonds19

About dimethyl (2S)-2-[[(E)-2-fluorooctadec-3-enoyl]amino]butanedioate

dimethyl (2S)-2-[[(E)-2-fluorooctadec-3-enoyl]amino]butanedioate (PubChem CID 135026912) has the molecular formula C24H42FNO5 and a molecular weight of 443.60 g/mol. Its IUPAC name is dimethyl (2S)-2-[[(E)-2-fluorooctadec-3-enoyl]amino]butanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-[[(E)-2-fluorooctadec-3-enoyl]amino]butanedioate
PubChem CID135026912
Molecular FormulaC24H42FNO5
Molecular Weight443.60 g/mol
Exact Mass443.30
IUPAC Namedimethyl (2S)-2-[[(E)-2-fluorooctadec-3-enoyl]amino]butanedioate
SMILESCCCCCCCCCCCCCC/C=C/C(F)C(=O)N[C@@H](CC(=O)OC)C(=O)OC
InChIInChI=1S/C24H42FNO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(25)23(28)26-21(24(29)31-3)19-22(27)30-2/h17-18,20-21H,4-16,19H2,1-3H3,(H,26,28)/b18-17+/t20?,21-/m0/s1
InChIKeyRUJVWUYQCXZKED-HKRGFQSESA-N
XLogP5.19
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.60
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-[[(E)-2-fluorooctadec-3-enoyl]amino]butanedioate?
The IUPAC name of dimethyl (2S)-2-[[(E)-2-fluorooctadec-3-enoyl]amino]butanedioate (CID 135026912) is dimethyl (2S)-2-[[(E)-2-fluorooctadec-3-enoyl]amino]butanedioate.
What is the SMILES notation for dimethyl (2S)-2-[[(E)-2-fluorooctadec-3-enoyl]amino]butanedioate?
The canonical SMILES for dimethyl (2S)-2-[[(E)-2-fluorooctadec-3-enoyl]amino]butanedioate is CCCCCCCCCCCCCC/C=C/C(F)C(=O)N[C@@H](CC(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl (2S)-2-[[(E)-2-fluorooctadec-3-enoyl]amino]butanedioate?
The InChIKey is RUJVWUYQCXZKED-HKRGFQSESA-N. The full InChI is InChI=1S/C24H42FNO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(25)23(28)26-21(24(29)31-3)19-22(27)30-2/h17-18,20-21H,4-16,19H2,1-3H3,(H,26,28)/b18-17+/t20?,21-/m0/s1.
What are the key properties of dimethyl (2S)-2-[[(E)-2-fluorooctadec-3-enoyl]amino]butanedioate?
dimethyl (2S)-2-[[(E)-2-fluorooctadec-3-enoyl]amino]butanedioate has a molecular weight of 443.60 g/mol, XLogP of 5.19, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-[[(E)-2-fluorooctadec-3-enoyl]amino]butanedioate is sourced from PubChem (CID 135026912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).