(2S)-1-[(2S)-2-aminopropanoyl]-N-ethyl-N-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide

C17H25N3O4S — CID 57052282

IUPAC(2S)-1-[(2S)-2-aminopropanoyl]-N-ethyl-N-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCCN(C(=O)[C@@H]1CCCN1C(=O)[C@H](C)N)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H25N3O4S/c1-4-20(25(23,24)14-9-7-12(2)8-10-14)17(22)15-6-5-11-19(15)16(21)13(3)18/h7-10,13,15H,4-6,11,18H2,1-3H3/t13-,15-/m0/s1
InChIKeyVJQJVRXNTFRMPW-ZFWWWQNUSA-N
MW367.47 g/mol
LogP0.87
Rot. Bonds5

About (2S)-1-[(2S)-2-aminopropanoyl]-N-ethyl-N-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-aminopropanoyl]-N-ethyl-N-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 57052282) has the molecular formula C17H25N3O4S and a molecular weight of 367.47 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-aminopropanoyl]-N-ethyl-N-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-aminopropanoyl]-N-ethyl-N-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID57052282
Molecular FormulaC17H25N3O4S
Molecular Weight367.47 g/mol
Exact Mass367.16
IUPAC Name(2S)-1-[(2S)-2-aminopropanoyl]-N-ethyl-N-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCCN(C(=O)[C@@H]1CCCN1C(=O)[C@H](C)N)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H25N3O4S/c1-4-20(25(23,24)14-9-7-12(2)8-10-14)17(22)15-6-5-11-19(15)16(21)13(3)18/h7-10,13,15H,4-6,11,18H2,1-3H3/t13-,15-/m0/s1
InChIKeyVJQJVRXNTFRMPW-ZFWWWQNUSA-N
XLogP0.87
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)sulfonyl-N-phenylpyrrolidine-2-carboxamide
CID 57233599
1-[(2R)-2-aminopropanoyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydrochloride
CID 119275596
N,N-diethyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 15318368
(2S)-1-[(2R)-2-acetylpyrrolidin-1-yl]-2-aminopropan-1-one
CID 59945910
(2R)-1-(2-aminopropanoyl)pyrrolidine-2-carboxylic acid
CID 23423034
(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 12718469
ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
N-[[1-[(2R)-2-aminopropanoyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide
CID 119314559
benzyl (2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carboxylate
CID 13034409
1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 12643847
(2S)-1-acetyl-N-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 71475860
(2S)-1-[(2S)-2-aminopropanoyl]-N-phenylpyrrolidine-2-carboxamide
CID 22809937

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-aminopropanoyl]-N-ethyl-N-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-aminopropanoyl]-N-ethyl-N-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide (CID 57052282) is (2S)-1-[(2S)-2-aminopropanoyl]-N-ethyl-N-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-aminopropanoyl]-N-ethyl-N-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-aminopropanoyl]-N-ethyl-N-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide is CCN(C(=O)[C@@H]1CCCN1C(=O)[C@H](C)N)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2S)-1-[(2S)-2-aminopropanoyl]-N-ethyl-N-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is VJQJVRXNTFRMPW-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H25N3O4S/c1-4-20(25(23,24)14-9-7-12(2)8-10-14)17(22)15-6-5-11-19(15)16(21)13(3)18/h7-10,13,15H,4-6,11,18H2,1-3H3/t13-,15-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-aminopropanoyl]-N-ethyl-N-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-aminopropanoyl]-N-ethyl-N-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 367.47 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-aminopropanoyl]-N-ethyl-N-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 57052282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).