methyl (4S)-4-(dec-3-enoylamino)-5-(2,3,5,6-tetrafluorophenyl)sulfanylpentanoate

C22H29F4NO3S — CID 57017235

IUPACmethyl (4S)-4-(dec-3-enoylamino)-5-(2,3,5,6-tetrafluorophenyl)sulfanylpentanoate
SMILESCCCCCCC=CCC(=O)N[C@@H](CCC(=O)OC)CSc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C22H29F4NO3S/c1-3-4-5-6-7-8-9-10-18(28)27-15(11-12-19(29)30-2)14-31-22-20(25)16(23)13-17(24)21(22)26/h8-9,13,15H,3-7,10-12,14H2,1-2H3,(H,27,28)/t15-/m0/s1
InChIKeyXFIVQJCHKLWQCY-HNNXBMFYSA-N
MW463.54 g/mol
LogP5.69
Rot. Bonds14

About methyl (4S)-4-(dec-3-enoylamino)-5-(2,3,5,6-tetrafluorophenyl)sulfanylpentanoate

methyl (4S)-4-(dec-3-enoylamino)-5-(2,3,5,6-tetrafluorophenyl)sulfanylpentanoate (PubChem CID 57017235) has the molecular formula C22H29F4NO3S and a molecular weight of 463.54 g/mol. Its IUPAC name is methyl (4S)-4-(dec-3-enoylamino)-5-(2,3,5,6-tetrafluorophenyl)sulfanylpentanoate.

Molecular Properties

Compound Namemethyl (4S)-4-(dec-3-enoylamino)-5-(2,3,5,6-tetrafluorophenyl)sulfanylpentanoate
PubChem CID57017235
Molecular FormulaC22H29F4NO3S
Molecular Weight463.54 g/mol
Exact Mass463.18
IUPAC Namemethyl (4S)-4-(dec-3-enoylamino)-5-(2,3,5,6-tetrafluorophenyl)sulfanylpentanoate
SMILESCCCCCCC=CCC(=O)N[C@@H](CCC(=O)OC)CSc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C22H29F4NO3S/c1-3-4-5-6-7-8-9-10-18(28)27-15(11-12-19(29)30-2)14-31-22-20(25)16(23)13-17(24)21(22)26/h8-9,13,15H,3-7,10-12,14H2,1-2H3,(H,27,28)/t15-/m0/s1
InChIKeyXFIVQJCHKLWQCY-HNNXBMFYSA-N
XLogP5.69
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.54
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

(4R)-4-[[(E)-dec-3-enoyl]amino]-5-naphthalen-2-ylsulfanylpentanoic acid
CID 10432691
methyl (Z)-dotriacont-15-enoate
CID 100966062
methyl octadec-7-enoate
CID 543314
methyl (Z)-octadec-12-enoate
CID 12963317
methyl (Z)-octadec-9-enoate
CID 5364509
methyl dodec-5-enoate
CID 86010951
methyl (Z)-hexadec-3-enoate
CID 91746830
methyl (E)-octadec-7-enoate
CID 5364440
methyl (E)-octadec-12-enoate
CID 5364503
methyl tridec-3-enoate
CID 72597559
methyl octadeca-6,9-dienoate
CID 549027
methyl (3E,6E)-octadeca-3,6-dienoate
CID 14122947

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-(dec-3-enoylamino)-5-(2,3,5,6-tetrafluorophenyl)sulfanylpentanoate?
The IUPAC name of methyl (4S)-4-(dec-3-enoylamino)-5-(2,3,5,6-tetrafluorophenyl)sulfanylpentanoate (CID 57017235) is methyl (4S)-4-(dec-3-enoylamino)-5-(2,3,5,6-tetrafluorophenyl)sulfanylpentanoate.
What is the SMILES notation for methyl (4S)-4-(dec-3-enoylamino)-5-(2,3,5,6-tetrafluorophenyl)sulfanylpentanoate?
The canonical SMILES for methyl (4S)-4-(dec-3-enoylamino)-5-(2,3,5,6-tetrafluorophenyl)sulfanylpentanoate is CCCCCCC=CCC(=O)N[C@@H](CCC(=O)OC)CSc1c(F)c(F)cc(F)c1F.
What is the InChIKey of methyl (4S)-4-(dec-3-enoylamino)-5-(2,3,5,6-tetrafluorophenyl)sulfanylpentanoate?
The InChIKey is XFIVQJCHKLWQCY-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H29F4NO3S/c1-3-4-5-6-7-8-9-10-18(28)27-15(11-12-19(29)30-2)14-31-22-20(25)16(23)13-17(24)21(22)26/h8-9,13,15H,3-7,10-12,14H2,1-2H3,(H,27,28)/t15-/m0/s1.
What are the key properties of methyl (4S)-4-(dec-3-enoylamino)-5-(2,3,5,6-tetrafluorophenyl)sulfanylpentanoate?
methyl (4S)-4-(dec-3-enoylamino)-5-(2,3,5,6-tetrafluorophenyl)sulfanylpentanoate has a molecular weight of 463.54 g/mol, XLogP of 5.69, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-(dec-3-enoylamino)-5-(2,3,5,6-tetrafluorophenyl)sulfanylpentanoate is sourced from PubChem (CID 57017235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).