methyl (2S)-2-[benzyl(phenylsulfanyl)amino]hept-6-enoate

C21H25NO2S — CID 102329937

IUPACmethyl (2S)-2-[benzyl(phenylsulfanyl)amino]hept-6-enoate
SMILESC=CCCC[C@@H](C(=O)OC)N(Cc1ccccc1)Sc1ccccc1
InChIInChI=1S/C21H25NO2S/c1-3-4-7-16-20(21(23)24-2)22(17-18-12-8-5-9-13-18)25-19-14-10-6-11-15-19/h3,5-6,8-15,20H,1,4,7,16-17H2,2H3/t20-/m0/s1
InChIKeyGOQAFVVZTAVKIP-FQEVSTJZSA-N
MW355.50 g/mol
LogP5.09
Rot. Bonds10

About methyl (2S)-2-[benzyl(phenylsulfanyl)amino]hept-6-enoate

methyl (2S)-2-[benzyl(phenylsulfanyl)amino]hept-6-enoate (PubChem CID 102329937) has the molecular formula C21H25NO2S and a molecular weight of 355.50 g/mol. Its IUPAC name is methyl (2S)-2-[benzyl(phenylsulfanyl)amino]hept-6-enoate.

Molecular Properties

Compound Namemethyl (2S)-2-[benzyl(phenylsulfanyl)amino]hept-6-enoate
PubChem CID102329937
Molecular FormulaC21H25NO2S
Molecular Weight355.50 g/mol
Exact Mass355.16
IUPAC Namemethyl (2S)-2-[benzyl(phenylsulfanyl)amino]hept-6-enoate
SMILESC=CCCC[C@@H](C(=O)OC)N(Cc1ccccc1)Sc1ccccc1
InChIInChI=1S/C21H25NO2S/c1-3-4-7-16-20(21(23)24-2)22(17-18-12-8-5-9-13-18)25-19-14-10-6-11-15-19/h3,5-6,8-15,20H,1,4,7,16-17H2,2H3/t20-/m0/s1
InChIKeyGOQAFVVZTAVKIP-FQEVSTJZSA-N
XLogP5.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.50
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[benzyl(phenylsulfanyl)amino]hept-6-enoate?
The IUPAC name of methyl (2S)-2-[benzyl(phenylsulfanyl)amino]hept-6-enoate (CID 102329937) is methyl (2S)-2-[benzyl(phenylsulfanyl)amino]hept-6-enoate.
What is the SMILES notation for methyl (2S)-2-[benzyl(phenylsulfanyl)amino]hept-6-enoate?
The canonical SMILES for methyl (2S)-2-[benzyl(phenylsulfanyl)amino]hept-6-enoate is C=CCCC[C@@H](C(=O)OC)N(Cc1ccccc1)Sc1ccccc1.
What is the InChIKey of methyl (2S)-2-[benzyl(phenylsulfanyl)amino]hept-6-enoate?
The InChIKey is GOQAFVVZTAVKIP-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H25NO2S/c1-3-4-7-16-20(21(23)24-2)22(17-18-12-8-5-9-13-18)25-19-14-10-6-11-15-19/h3,5-6,8-15,20H,1,4,7,16-17H2,2H3/t20-/m0/s1.
What are the key properties of methyl (2S)-2-[benzyl(phenylsulfanyl)amino]hept-6-enoate?
methyl (2S)-2-[benzyl(phenylsulfanyl)amino]hept-6-enoate has a molecular weight of 355.50 g/mol, XLogP of 5.09, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[benzyl(phenylsulfanyl)amino]hept-6-enoate is sourced from PubChem (CID 102329937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).