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

C21H24ClNO3S — CID 2107649

IUPAC3-phenylpropyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](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)/t19-/m0/s1
InChIKeyLFFSCWMLBPRCHV-IBGZPJMESA-N
MW405.95 g/mol
LogP4.37
Rot. Bonds10

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

3-phenylpropyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate (PubChem CID 2107649) has the molecular formula C21H24ClNO3S and a molecular weight of 405.95 g/mol. Its IUPAC name is 3-phenylpropyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name3-phenylpropyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
PubChem CID2107649
Molecular FormulaC21H24ClNO3S
Molecular Weight405.95 g/mol
Exact Mass405.12
IUPAC Name3-phenylpropyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](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)/t19-/m0/s1
InChIKeyLFFSCWMLBPRCHV-IBGZPJMESA-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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Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of 3-phenylpropyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate (CID 2107649) is 3-phenylpropyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for 3-phenylpropyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for 3-phenylpropyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate is CSCC[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCCCc1ccccc1.
What is the InChIKey of 3-phenylpropyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is LFFSCWMLBPRCHV-IBGZPJMESA-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)/t19-/m0/s1.
What are the key properties of 3-phenylpropyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
3-phenylpropyl (2S)-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 (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 2107649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).