(3S,4S)-4-methyl-1-(2-phenylsulfanylbutanoyl)pyrrolidine-3-carboxylic acid

C16H21NO3S — CID 120952944

IUPAC(3S,4S)-4-methyl-1-(2-phenylsulfanylbutanoyl)pyrrolidine-3-carboxylic acid
SMILESCCC(Sc1ccccc1)C(=O)N1C[C@@H](C)[C@H](C(=O)O)C1
InChIInChI=1S/C16H21NO3S/c1-3-14(21-12-7-5-4-6-8-12)15(18)17-9-11(2)13(10-17)16(19)20/h4-8,11,13-14H,3,9-10H2,1-2H3,(H,19,20)/t11-,13-,14?/m1/s1
InChIKeyLZXCENSLMUBPAY-AYBZEELNSA-N
MW307.41 g/mol
LogP2.74
Rot. Bonds5

About (3S,4S)-4-methyl-1-(2-phenylsulfanylbutanoyl)pyrrolidine-3-carboxylic acid

(3S,4S)-4-methyl-1-(2-phenylsulfanylbutanoyl)pyrrolidine-3-carboxylic acid (PubChem CID 120952944) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is (3S,4S)-4-methyl-1-(2-phenylsulfanylbutanoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-methyl-1-(2-phenylsulfanylbutanoyl)pyrrolidine-3-carboxylic acid
PubChem CID120952944
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name(3S,4S)-4-methyl-1-(2-phenylsulfanylbutanoyl)pyrrolidine-3-carboxylic acid
SMILESCCC(Sc1ccccc1)C(=O)N1C[C@@H](C)[C@H](C(=O)O)C1
InChIInChI=1S/C16H21NO3S/c1-3-14(21-12-7-5-4-6-8-12)15(18)17-9-11(2)13(10-17)16(19)20/h4-8,11,13-14H,3,9-10H2,1-2H3,(H,19,20)/t11-,13-,14?/m1/s1
InChIKeyLZXCENSLMUBPAY-AYBZEELNSA-N
XLogP2.74
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R)-3-aminopyrrolidin-1-yl]-2-phenylsulfanylbutan-1-one;hydrochloride
CID 119411280
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenylsulfanylbutan-1-one
CID 119485210
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenylsulfanylbutan-1-one;hydrochloride
CID 119485209
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-phenylsulfanylbutan-1-one
CID 119637132
1-(2-hydroxy-2-phenylacetyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63721911
1-[3-(methylaminomethyl)piperidin-1-yl]-2-phenylsulfanylbutan-1-one
CID 119396836
(2R)-2-phenylsulfanylbutanoic acid
CID 10058517
(2S)-1-[(2R,4R)-2-methyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-phenylsulfanylbutan-1-one
CID 124881844
2-(4-chlorophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)butan-1-one
CID 132760366
1-(2-amino-4-carboxybutanoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 64889550
2-(2-phenylsulfanylbutanoyl)-5-oxa-2,7-diazaspiro[3.4]octan-6-one
CID 126819005
1-[2-(4-fluorophenyl)sulfanylbutanoyl]piperidine-4-carboxylic acid
CID 141014181

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-1-(2-phenylsulfanylbutanoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-methyl-1-(2-phenylsulfanylbutanoyl)pyrrolidine-3-carboxylic acid (CID 120952944) is (3S,4S)-4-methyl-1-(2-phenylsulfanylbutanoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-methyl-1-(2-phenylsulfanylbutanoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-methyl-1-(2-phenylsulfanylbutanoyl)pyrrolidine-3-carboxylic acid is CCC(Sc1ccccc1)C(=O)N1C[C@@H](C)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-4-methyl-1-(2-phenylsulfanylbutanoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is LZXCENSLMUBPAY-AYBZEELNSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-3-14(21-12-7-5-4-6-8-12)15(18)17-9-11(2)13(10-17)16(19)20/h4-8,11,13-14H,3,9-10H2,1-2H3,(H,19,20)/t11-,13-,14?/m1/s1.
What are the key properties of (3S,4S)-4-methyl-1-(2-phenylsulfanylbutanoyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-4-methyl-1-(2-phenylsulfanylbutanoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 307.41 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methyl-1-(2-phenylsulfanylbutanoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120952944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).