3-phenylpropyl 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate

C21H24ClNO3S — CID 3889244

IUPAC3-phenylpropyl 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccc(Cl)cc1)C(=O)OCCCc1ccccc1
InChIInChI=1S/C21H24ClNO3S/c1-27-15-13-19(23-20(24)17-9-11-18(22)12-10-17)21(25)26-14-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-12,19H,5,8,13-15H2,1H3,(H,23,24)
InChIKeyLFFSCWMLBPRCHV-UHFFFAOYSA-N
MW405.95 g/mol
LogP4.37
Rot. Bonds10

About 3-phenylpropyl 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate

3-phenylpropyl 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate (PubChem CID 3889244) has the molecular formula C21H24ClNO3S and a molecular weight of 405.95 g/mol. Its IUPAC name is 3-phenylpropyl 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name3-phenylpropyl 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
PubChem CID3889244
Molecular FormulaC21H24ClNO3S
Molecular Weight405.95 g/mol
Exact Mass405.12
IUPAC Name3-phenylpropyl 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccc(Cl)cc1)C(=O)OCCCc1ccccc1
InChIInChI=1S/C21H24ClNO3S/c1-27-15-13-19(23-20(24)17-9-11-18(22)12-10-17)21(25)26-14-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-12,19H,5,8,13-15H2,1H3,(H,23,24)
InChIKeyLFFSCWMLBPRCHV-UHFFFAOYSA-N
XLogP4.37
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.95
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1-Ethoxy-1-oxo-3-phenylpropan-2-yl)benzenecarboximidic acid
CID 209394
Methyl 3-benzoyl-2-(4-chlorophenyl)-1,3-thiazolidine-4-carboxylate
CID 3741721
2-(4-ethylphenyl)-2-oxoethyl N-benzoylmethioninate
CID 2913623
2-((4-Chlorophenyl)formamido)-3-phenylpropanoic acid
CID 2826193
[2-Oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 3540012
2-Oxopropyl 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 3569453
2-(4-chlorophenyl)-2-oxoethyl N-[(4-methylcyclohexyl)carbonyl]methioninate
CID 4215475
(2-Oxocyclohexyl) 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 24979508
methyl (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate
CID 41498861
methyl (2S)-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate
CID 41498877
2-[(2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]sulfanylacetic acid
CID 145987286
methyl (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-(4-fluorophenyl)propanoate
CID 166627827

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of 3-phenylpropyl 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate (CID 3889244) is 3-phenylpropyl 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for 3-phenylpropyl 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for 3-phenylpropyl 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate is CSCCC(NC(=O)c1ccc(Cl)cc1)C(=O)OCCCc1ccccc1.
What is the InChIKey of 3-phenylpropyl 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is LFFSCWMLBPRCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO3S/c1-27-15-13-19(23-20(24)17-9-11-18(22)12-10-17)21(25)26-14-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-12,19H,5,8,13-15H2,1H3,(H,23,24).
What are the key properties of 3-phenylpropyl 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
3-phenylpropyl 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 405.95 g/mol, XLogP of 4.37, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 3889244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).