methyl (2S)-2-[[(E)-2-fluorooctadec-3-enoyl]amino]-3-methylbutanoate

C24H44FNO3 — CID 135026855

IUPACmethyl (2S)-2-[[(E)-2-fluorooctadec-3-enoyl]amino]-3-methylbutanoate
SMILESCCCCCCCCCCCCCC/C=C/C(F)C(=O)N[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C24H44FNO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(25)23(27)26-22(20(2)3)24(28)29-4/h18-22H,5-17H2,1-4H3,(H,26,27)/b19-18+/t21?,22-/m0/s1
InChIKeyCNKUVGJONHNFOF-SBLAWCKESA-N
MW413.62 g/mol
LogP6.29
Rot. Bonds18

About methyl (2S)-2-[[(E)-2-fluorooctadec-3-enoyl]amino]-3-methylbutanoate

methyl (2S)-2-[[(E)-2-fluorooctadec-3-enoyl]amino]-3-methylbutanoate (PubChem CID 135026855) has the molecular formula C24H44FNO3 and a molecular weight of 413.62 g/mol. Its IUPAC name is methyl (2S)-2-[[(E)-2-fluorooctadec-3-enoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(E)-2-fluorooctadec-3-enoyl]amino]-3-methylbutanoate
PubChem CID135026855
Molecular FormulaC24H44FNO3
Molecular Weight413.62 g/mol
Exact Mass413.33
IUPAC Namemethyl (2S)-2-[[(E)-2-fluorooctadec-3-enoyl]amino]-3-methylbutanoate
SMILESCCCCCCCCCCCCCC/C=C/C(F)C(=O)N[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C24H44FNO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(25)23(27)26-22(20(2)3)24(28)29-4/h18-22H,5-17H2,1-4H3,(H,26,27)/b19-18+/t21?,22-/m0/s1
InChIKeyCNKUVGJONHNFOF-SBLAWCKESA-N
XLogP6.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.62
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Methyl undecenoyl leucinate
CID 56843908
(z)-N-(hexadec-9-enoyl)alanine methyl ester
CID 145949512
N-[(Z)-hexadec-9-enoyl]-2-aminobutyric acid methyl ester (C16:1-NABME)
CID 156581862
(2S)-4-methyl-2-{[(9Z)-octadec-9-enoyl]amino}pentanoate
CID 122391302
(2S,3S)-3-methyl-2-{[(9Z)-octadec-9-enoyl]amino}pentanoate
CID 126843443
N-[(Z)-hexadec-9-enoyl]valine methyl ester (Z9-C16:1-NAVME)
CID 156581863
methyl 2-[[(Z)-hexadec-9-enoyl]amino]-3-methylbutanoate
CID 169491732
dimethyl (2S)-2-[[(E)-2-fluorooctadec-3-enoyl]amino]butanedioate
CID 135026912
methyl (2S)-2-[[(E,2S,5R)-6-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2,5-dimethyl-6-oxohex-3-enoyl]amino]-3-methylbutanoate
CID 44288514
(S)-2-[(E)-(2R,5S)-2-Isopropyl-5-((S)-1-methoxycarbonyl-2-methyl-propylcarbamoyl)-hex-3-enoylamino]-3-methyl-butyric acid
CID 44288567
methyl 2-[[(Z)-hexadec-9-enoyl]amino]butanoate
CID 169491731
methyl (E)-5-methyl-2-[(2,2,2-trifluoroacetyl)amino]dodec-3-enoate
CID 88901212

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(E)-2-fluorooctadec-3-enoyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[(E)-2-fluorooctadec-3-enoyl]amino]-3-methylbutanoate (CID 135026855) is methyl (2S)-2-[[(E)-2-fluorooctadec-3-enoyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[(E)-2-fluorooctadec-3-enoyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[(E)-2-fluorooctadec-3-enoyl]amino]-3-methylbutanoate is CCCCCCCCCCCCCC/C=C/C(F)C(=O)N[C@H](C(=O)OC)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(E)-2-fluorooctadec-3-enoyl]amino]-3-methylbutanoate?
The InChIKey is CNKUVGJONHNFOF-SBLAWCKESA-N. The full InChI is InChI=1S/C24H44FNO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(25)23(27)26-22(20(2)3)24(28)29-4/h18-22H,5-17H2,1-4H3,(H,26,27)/b19-18+/t21?,22-/m0/s1.
What are the key properties of methyl (2S)-2-[[(E)-2-fluorooctadec-3-enoyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[(E)-2-fluorooctadec-3-enoyl]amino]-3-methylbutanoate has a molecular weight of 413.62 g/mol, XLogP of 6.29, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(E)-2-fluorooctadec-3-enoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 135026855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).