(3R)-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide

C16H22N2O3S — CID 100907003

IUPAC(3R)-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
SMILESCSCC[C@H](CO)NC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1
InChIInChI=1S/C16H22N2O3S/c1-22-8-7-13(11-19)17-16(21)12-9-15(20)18(10-12)14-5-3-2-4-6-14/h2-6,12-13,19H,7-11H2,1H3,(H,17,21)/t12-,13-/m1/s1
InChIKeySPRNRTQZRMBKGI-CHWSQXEVSA-N
MW322.43 g/mol
LogP1.27
Rot. Bonds7

About (3R)-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide

(3R)-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide (PubChem CID 100907003) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is (3R)-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
PubChem CID100907003
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Name(3R)-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
SMILESCSCC[C@H](CO)NC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1
InChIInChI=1S/C16H22N2O3S/c1-22-8-7-13(11-19)17-16(21)12-9-15(20)18(10-12)14-5-3-2-4-6-14/h2-6,12-13,19H,7-11H2,1H3,(H,17,21)/t12-,13-/m1/s1
InChIKeySPRNRTQZRMBKGI-CHWSQXEVSA-N
XLogP1.27
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 91639880
(3R)-5-oxo-N-pentan-3-yl-1-phenylpyrrolidine-3-carboxamide
CID 7438121
1-(3-chloro-4-fluorophenyl)-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 110876770
N-[4-methylsulfanyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 74662380
(3S)-N-[(2S)-1-anilino-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 39348185
(3S)-N-[(2S)-1-(cyclopentylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 39334126
(3S)-N-[(2S)-1-(cycloheptylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 39354597
(2R)-2-[[(3S)-5-oxo-1-phenylpyrrolidine-3-carbonyl]amino]propanoic acid
CID 39889994
(3R)-5-oxo-1-phenyl-N-[(1R)-1-phenylpropyl]pyrrolidine-3-carboxamide
CID 26365378
(3R)-1-(6-bromo-1H-indazol-3-yl)-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 126417916
(3R)-N-[(2S)-4-methylsulfanyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 39315291
N-heptan-2-yl-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 46687120

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide (CID 100907003) is (3R)-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide is CSCC[C@H](CO)NC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1.
What is the InChIKey of (3R)-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide?
The InChIKey is SPRNRTQZRMBKGI-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-22-8-7-13(11-19)17-16(21)12-9-15(20)18(10-12)14-5-3-2-4-6-14/h2-6,12-13,19H,7-11H2,1H3,(H,17,21)/t12-,13-/m1/s1.
What are the key properties of (3R)-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide?
(3R)-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide has a molecular weight of 322.43 g/mol, XLogP of 1.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 100907003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).