(2R)-2-cyano-N-[(4-methylphenyl)methyl]-3-oxo-4-propylsulfanylbutanamide

C16H20N2O2S — CID 98359245

IUPAC(2R)-2-cyano-N-[(4-methylphenyl)methyl]-3-oxo-4-propylsulfanylbutanamide
SMILESCCCSCC(=O)[C@@H](C#N)C(=O)NCc1ccc(C)cc1
InChIInChI=1S/C16H20N2O2S/c1-3-8-21-11-15(19)14(9-17)16(20)18-10-13-6-4-12(2)5-7-13/h4-7,14H,3,8,10-11H2,1-2H3,(H,18,20)/t14-/m1/s1
InChIKeyMVALSMQUAHKEGO-CQSZACIVSA-N
MW304.42 g/mol
LogP2.46
Rot. Bonds8

About (2R)-2-cyano-N-[(4-methylphenyl)methyl]-3-oxo-4-propylsulfanylbutanamide

(2R)-2-cyano-N-[(4-methylphenyl)methyl]-3-oxo-4-propylsulfanylbutanamide (PubChem CID 98359245) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is (2R)-2-cyano-N-[(4-methylphenyl)methyl]-3-oxo-4-propylsulfanylbutanamide.

Molecular Properties

Compound Name(2R)-2-cyano-N-[(4-methylphenyl)methyl]-3-oxo-4-propylsulfanylbutanamide
PubChem CID98359245
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name(2R)-2-cyano-N-[(4-methylphenyl)methyl]-3-oxo-4-propylsulfanylbutanamide
SMILESCCCSCC(=O)[C@@H](C#N)C(=O)NCc1ccc(C)cc1
InChIInChI=1S/C16H20N2O2S/c1-3-8-21-11-15(19)14(9-17)16(20)18-10-13-6-4-12(2)5-7-13/h4-7,14H,3,8,10-11H2,1-2H3,(H,18,20)/t14-/m1/s1
InChIKeyMVALSMQUAHKEGO-CQSZACIVSA-N
XLogP2.46
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyano-N-[(4-methylphenyl)methyl]-3-oxo-4-propylsulfanylbutanamide?
The IUPAC name of (2R)-2-cyano-N-[(4-methylphenyl)methyl]-3-oxo-4-propylsulfanylbutanamide (CID 98359245) is (2R)-2-cyano-N-[(4-methylphenyl)methyl]-3-oxo-4-propylsulfanylbutanamide.
What is the SMILES notation for (2R)-2-cyano-N-[(4-methylphenyl)methyl]-3-oxo-4-propylsulfanylbutanamide?
The canonical SMILES for (2R)-2-cyano-N-[(4-methylphenyl)methyl]-3-oxo-4-propylsulfanylbutanamide is CCCSCC(=O)[C@@H](C#N)C(=O)NCc1ccc(C)cc1.
What is the InChIKey of (2R)-2-cyano-N-[(4-methylphenyl)methyl]-3-oxo-4-propylsulfanylbutanamide?
The InChIKey is MVALSMQUAHKEGO-CQSZACIVSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-3-8-21-11-15(19)14(9-17)16(20)18-10-13-6-4-12(2)5-7-13/h4-7,14H,3,8,10-11H2,1-2H3,(H,18,20)/t14-/m1/s1.
What are the key properties of (2R)-2-cyano-N-[(4-methylphenyl)methyl]-3-oxo-4-propylsulfanylbutanamide?
(2R)-2-cyano-N-[(4-methylphenyl)methyl]-3-oxo-4-propylsulfanylbutanamide has a molecular weight of 304.42 g/mol, XLogP of 2.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-cyano-N-[(4-methylphenyl)methyl]-3-oxo-4-propylsulfanylbutanamide is sourced from PubChem (CID 98359245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).