(3S,4S)-1-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]-4-methylpyrrolidine-3-carboxylic acid

C15H18N2O4S — CID 120951941

IUPAC(3S,4S)-1-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)c2ccccc2SCC(N)=O)C[C@H]1C(=O)O
InChIInChI=1S/C15H18N2O4S/c1-9-6-17(7-11(9)15(20)21)14(19)10-4-2-3-5-12(10)22-8-13(16)18/h2-5,9,11H,6-8H2,1H3,(H2,16,18)(H,20,21)/t9-,11-/m1/s1
InChIKeyNLZBUPFVGFJVLQ-MWLCHTKSSA-N
MW322.39 g/mol
LogP1.06
Rot. Bonds5

About (3S,4S)-1-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 120951941) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is (3S,4S)-1-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID120951941
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Name(3S,4S)-1-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)c2ccccc2SCC(N)=O)C[C@H]1C(=O)O
InChIInChI=1S/C15H18N2O4S/c1-9-6-17(7-11(9)15(20)21)14(19)10-4-2-3-5-12(10)22-8-13(16)18/h2-5,9,11H,6-8H2,1H3,(H2,16,18)(H,20,21)/t9-,11-/m1/s1
InChIKeyNLZBUPFVGFJVLQ-MWLCHTKSSA-N
XLogP1.06
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-1-(2-methylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid
CID 63721880
1-[2-(difluoromethylsulfanyl)benzoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63722076
1-(2-fluorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 55228026
2-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]sulfanylacetamide
CID 9490040
[(2S,6R)-2,6-dimethylmorpholin-4-yl]-(2-propylsulfanylphenyl)methanone
CID 27777431
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(2-propylsulfanylphenyl)methanone
CID 27777428
2-[2-[4-(4-chlorophenyl)piperazine-1-carbonyl]phenyl]sulfanylacetamide
CID 60556704
ethyl 1-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]piperidine-3-carboxylate
CID 55526839
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 46639537
(3S,4S)-1-[2-(2-ethoxyethoxy)benzoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120953153
(3S,4S)-4-methyl-1-(4-phenylbenzoyl)pyrrolidine-3-carboxylic acid
CID 120952873
1-(2-hydroxy-2-phenylacetyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63721911

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]-4-methylpyrrolidine-3-carboxylic acid (CID 120951941) is (3S,4S)-1-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]-4-methylpyrrolidine-3-carboxylic acid is C[C@@H]1CN(C(=O)c2ccccc2SCC(N)=O)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is NLZBUPFVGFJVLQ-MWLCHTKSSA-N. The full InChI is InChI=1S/C15H18N2O4S/c1-9-6-17(7-11(9)15(20)21)14(19)10-4-2-3-5-12(10)22-8-13(16)18/h2-5,9,11H,6-8H2,1H3,(H2,16,18)(H,20,21)/t9-,11-/m1/s1.
What are the key properties of (3S,4S)-1-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 322.39 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120951941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).