(4S)-4-(dec-3-enoylamino)-5-(2,3,5,6-tetrafluorophenyl)sulfanylpentanoic acid

C21H27F4NO3S — CID 54019615

IUPAC(4S)-4-(dec-3-enoylamino)-5-(2,3,5,6-tetrafluorophenyl)sulfanylpentanoic acid
SMILESCCCCCCC=CCC(=O)N[C@@H](CCC(=O)O)CSc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C21H27F4NO3S/c1-2-3-4-5-6-7-8-9-17(27)26-14(10-11-18(28)29)13-30-21-19(24)15(22)12-16(23)20(21)25/h7-8,12,14H,2-6,9-11,13H2,1H3,(H,26,27)(H,28,29)/t14-/m0/s1
InChIKeyKYAFVPRMJXRGBP-AWEZNQCLSA-N
MW449.51 g/mol
LogP5.60
Rot. Bonds14

About (4S)-4-(dec-3-enoylamino)-5-(2,3,5,6-tetrafluorophenyl)sulfanylpentanoic acid

(4S)-4-(dec-3-enoylamino)-5-(2,3,5,6-tetrafluorophenyl)sulfanylpentanoic acid (PubChem CID 54019615) has the molecular formula C21H27F4NO3S and a molecular weight of 449.51 g/mol. Its IUPAC name is (4S)-4-(dec-3-enoylamino)-5-(2,3,5,6-tetrafluorophenyl)sulfanylpentanoic acid.

Molecular Properties

Compound Name(4S)-4-(dec-3-enoylamino)-5-(2,3,5,6-tetrafluorophenyl)sulfanylpentanoic acid
PubChem CID54019615
Molecular FormulaC21H27F4NO3S
Molecular Weight449.51 g/mol
Exact Mass449.16
IUPAC Name(4S)-4-(dec-3-enoylamino)-5-(2,3,5,6-tetrafluorophenyl)sulfanylpentanoic acid
SMILESCCCCCCC=CCC(=O)N[C@@H](CCC(=O)O)CSc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C21H27F4NO3S/c1-2-3-4-5-6-7-8-9-17(27)26-14(10-11-18(28)29)13-30-21-19(24)15(22)12-16(23)20(21)25/h7-8,12,14H,2-6,9-11,13H2,1H3,(H,26,27)(H,28,29)/t14-/m0/s1
InChIKeyKYAFVPRMJXRGBP-AWEZNQCLSA-N
XLogP5.60
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.51
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(dec-3-enoylamino)-5-(2,3,5,6-tetrafluorophenyl)sulfanylpentanoic acid?
The IUPAC name of (4S)-4-(dec-3-enoylamino)-5-(2,3,5,6-tetrafluorophenyl)sulfanylpentanoic acid (CID 54019615) is (4S)-4-(dec-3-enoylamino)-5-(2,3,5,6-tetrafluorophenyl)sulfanylpentanoic acid.
What is the SMILES notation for (4S)-4-(dec-3-enoylamino)-5-(2,3,5,6-tetrafluorophenyl)sulfanylpentanoic acid?
The canonical SMILES for (4S)-4-(dec-3-enoylamino)-5-(2,3,5,6-tetrafluorophenyl)sulfanylpentanoic acid is CCCCCCC=CCC(=O)N[C@@H](CCC(=O)O)CSc1c(F)c(F)cc(F)c1F.
What is the InChIKey of (4S)-4-(dec-3-enoylamino)-5-(2,3,5,6-tetrafluorophenyl)sulfanylpentanoic acid?
The InChIKey is KYAFVPRMJXRGBP-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H27F4NO3S/c1-2-3-4-5-6-7-8-9-17(27)26-14(10-11-18(28)29)13-30-21-19(24)15(22)12-16(23)20(21)25/h7-8,12,14H,2-6,9-11,13H2,1H3,(H,26,27)(H,28,29)/t14-/m0/s1.
What are the key properties of (4S)-4-(dec-3-enoylamino)-5-(2,3,5,6-tetrafluorophenyl)sulfanylpentanoic acid?
(4S)-4-(dec-3-enoylamino)-5-(2,3,5,6-tetrafluorophenyl)sulfanylpentanoic acid has a molecular weight of 449.51 g/mol, XLogP of 5.60, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(dec-3-enoylamino)-5-(2,3,5,6-tetrafluorophenyl)sulfanylpentanoic acid is sourced from PubChem (CID 54019615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).