(2R)-1-[(3S)-3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]pyrrolidine-2-carboxylic acid

C13H17N3O4S — CID 125118766

IUPAC(2R)-1-[(3S)-3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESNC(=O)N[C@@H](CC(=O)N1CCC[C@@H]1C(=O)O)c1cccs1
InChIInChI=1S/C13H17N3O4S/c14-13(20)15-8(10-4-2-6-21-10)7-11(17)16-5-1-3-9(16)12(18)19/h2,4,6,8-9H,1,3,5,7H2,(H,18,19)(H3,14,15,20)/t8-,9+/m0/s1
InChIKeyZDKLOJWPMLHUDO-DTWKUNHWSA-N
MW311.36 g/mol
LogP0.92
Rot. Bonds5

About (2R)-1-[(3S)-3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]pyrrolidine-2-carboxylic acid

(2R)-1-[(3S)-3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 125118766) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is (2R)-1-[(3S)-3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[(3S)-3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]pyrrolidine-2-carboxylic acid
PubChem CID125118766
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name(2R)-1-[(3S)-3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESNC(=O)N[C@@H](CC(=O)N1CCC[C@@H]1C(=O)O)c1cccs1
InChIInChI=1S/C13H17N3O4S/c14-13(20)15-8(10-4-2-6-21-10)7-11(17)16-5-1-3-9(16)12(18)19/h2,4,6,8-9H,1,3,5,7H2,(H,18,19)(H3,14,15,20)/t8-,9+/m0/s1
InChIKeyZDKLOJWPMLHUDO-DTWKUNHWSA-N
XLogP0.92
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2R)-1-[(3S)-3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]pyrrolidine-2-carboxylic 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-amino-N-[[1-[3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]piperidin-2-yl]methyl]propanamide
CID 120578515
3-amino-N-[[1-[3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120578514
[3-(2-methylpiperazin-1-yl)-3-oxo-1-thiophen-2-ylpropyl]urea;hydrochloride
CID 119471960
[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxo-1-thiophen-2-ylpropyl]urea
CID 119637409
[3-[2-(cyclohexanecarbonyl)hydrazinyl]-3-oxo-1-thiophen-2-ylpropyl]urea
CID 42931435
[3-(3-methylpiperazin-1-yl)-3-oxo-1-thiophen-2-ylpropyl]urea
CID 119578761
N-[(1R)-3-oxo-3-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]-1-thiophen-2-ylpropyl]acetamide
CID 95124338
1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxylic acid
CID 22665663
3-(carbamoylamino)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-thiophen-2-ylpropanamide
CID 134057478
tert-butyl (2S)-2-[(2R)-1-[(3R)-3-acetamido-3-thiophen-2-ylpropanoyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 52500324
[3-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-1-thiophen-2-ylpropyl]urea
CID 55523420
(2R)-1-(3-phenylpentanoyl)pyrrolidine-2-carboxylic acid
CID 119372031

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3S)-3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[(3S)-3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]pyrrolidine-2-carboxylic acid (CID 125118766) is (2R)-1-[(3S)-3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[(3S)-3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[(3S)-3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]pyrrolidine-2-carboxylic acid is NC(=O)N[C@@H](CC(=O)N1CCC[C@@H]1C(=O)O)c1cccs1.
What is the InChIKey of (2R)-1-[(3S)-3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ZDKLOJWPMLHUDO-DTWKUNHWSA-N. The full InChI is InChI=1S/C13H17N3O4S/c14-13(20)15-8(10-4-2-6-21-10)7-11(17)16-5-1-3-9(16)12(18)19/h2,4,6,8-9H,1,3,5,7H2,(H,18,19)(H3,14,15,20)/t8-,9+/m0/s1.
What are the key properties of (2R)-1-[(3S)-3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[(3S)-3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 311.36 g/mol, XLogP of 0.92, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(3S)-3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 125118766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).