2-[methyl-[1-(3-nitrophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid

C15H19N3O7S — CID 119359072

IUPAC2-[methyl-[1-(3-nitrophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)C1CCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H19N3O7S/c1-10(15(20)21)16(2)14(19)13-7-4-8-17(13)26(24,25)12-6-3-5-11(9-12)18(22)23/h3,5-6,9-10,13H,4,7-8H2,1-2H3,(H,20,21)
InChIKeyCEFKELSVQVJBET-UHFFFAOYSA-N
MW385.40 g/mol
LogP0.68
Rot. Bonds6

About 2-[methyl-[1-(3-nitrophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid

2-[methyl-[1-(3-nitrophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 119359072) has the molecular formula C15H19N3O7S and a molecular weight of 385.40 g/mol. Its IUPAC name is 2-[methyl-[1-(3-nitrophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[methyl-[1-(3-nitrophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
PubChem CID119359072
Molecular FormulaC15H19N3O7S
Molecular Weight385.40 g/mol
Exact Mass385.09
IUPAC Name2-[methyl-[1-(3-nitrophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)C1CCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H19N3O7S/c1-10(15(20)21)16(2)14(19)13-7-4-8-17(13)26(24,25)12-6-3-5-11(9-12)18(22)23/h3,5-6,9-10,13H,4,7-8H2,1-2H3,(H,20,21)
InChIKeyCEFKELSVQVJBET-UHFFFAOYSA-N
XLogP0.68
TPSA138.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[methyl-[1-(3-nitrophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[(2R)-2-carboxypyrrolidin-1-yl]sulfonylphenyl]-methyl-oxoazanium
CID 7063075
N-(3-aminobutyl)-1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride
CID 119497101
[4-(methylamino)piperidin-1-yl]-[1-(3-nitrophenyl)sulfonylpyrrolidin-2-yl]methanone;hydrochloride
CID 119561779
2-[methyl-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 119358851
(2S)-N,N-dimethyl-1-(4-methyl-3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide
CID 40882604
N-(2-methylpiperidin-3-yl)-1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide
CID 120574724
N-(2-methylpiperidin-3-yl)-1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride
CID 120574723
(2R)-2-ethyl-1-(3-nitrophenyl)sulfonylpiperidine
CID 7324167
1-(4-methylphenyl)sulfonyl-N-(3-nitrophenyl)pyrrolidine-2-carboxamide
CID 16924892
N-[2-(aminomethyl)cyclopentyl]-1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride
CID 119602784
N,N-dimethyl-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide
CID 2945969
(2S)-1-naphthalen-2-ylsulfonyl-N,N-di(propan-2-yl)pyrrolidine-2-carboxamide
CID 8779523

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[1-(3-nitrophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 2-[methyl-[1-(3-nitrophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid (CID 119359072) is 2-[methyl-[1-(3-nitrophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-[methyl-[1-(3-nitrophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-[methyl-[1-(3-nitrophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid is CC(C(=O)O)N(C)C(=O)C1CCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[methyl-[1-(3-nitrophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is CEFKELSVQVJBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O7S/c1-10(15(20)21)16(2)14(19)13-7-4-8-17(13)26(24,25)12-6-3-5-11(9-12)18(22)23/h3,5-6,9-10,13H,4,7-8H2,1-2H3,(H,20,21).
What are the key properties of 2-[methyl-[1-(3-nitrophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
2-[methyl-[1-(3-nitrophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 385.40 g/mol, XLogP of 0.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[1-(3-nitrophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 119359072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).