4-amino-1-[carboxy(propyl)carbamothioyl]pyrrolidine-2,4-dicarboxylic acid

C11H17N3O6S — CID 90993334

IUPAC4-amino-1-[carboxy(propyl)carbamothioyl]pyrrolidine-2,4-dicarboxylic acid
SMILESCCCN(C(=O)O)C(=S)N1CC(N)(C(=O)O)CC1C(=O)O
InChIInChI=1S/C11H17N3O6S/c1-2-3-13(10(19)20)9(21)14-5-11(12,8(17)18)4-6(14)7(15)16/h6H,2-5,12H2,1H3,(H,15,16)(H,17,18)(H,19,20)
InChIKeyCPESXGDFTCJTAS-UHFFFAOYSA-N
MW319.34 g/mol
LogP-0.40
Rot. Bonds4

About 4-amino-1-[carboxy(propyl)carbamothioyl]pyrrolidine-2,4-dicarboxylic acid

4-amino-1-[carboxy(propyl)carbamothioyl]pyrrolidine-2,4-dicarboxylic acid (PubChem CID 90993334) has the molecular formula C11H17N3O6S and a molecular weight of 319.34 g/mol. Its IUPAC name is 4-amino-1-[carboxy(propyl)carbamothioyl]pyrrolidine-2,4-dicarboxylic acid.

Molecular Properties

Compound Name4-amino-1-[carboxy(propyl)carbamothioyl]pyrrolidine-2,4-dicarboxylic acid
PubChem CID90993334
Molecular FormulaC11H17N3O6S
Molecular Weight319.34 g/mol
Exact Mass319.08
IUPAC Name4-amino-1-[carboxy(propyl)carbamothioyl]pyrrolidine-2,4-dicarboxylic acid
SMILESCCCN(C(=O)O)C(=S)N1CC(N)(C(=O)O)CC1C(=O)O
InChIInChI=1S/C11H17N3O6S/c1-2-3-13(10(19)20)9(21)14-5-11(12,8(17)18)4-6(14)7(15)16/h6H,2-5,12H2,1H3,(H,15,16)(H,17,18)(H,19,20)
InChIKeyCPESXGDFTCJTAS-UHFFFAOYSA-N
XLogP-0.40
TPSA144.40 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 5-0.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-amino-1-[carboxy(propyl)carbamothioyl]pyrrolidine-2,4-dicarboxylic 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

(2R,4S)-4-aminopyrrolidine-1,2,4-tricarboxylic acid
CID 11644213
(2R,4R)-4-amino-1-(2-methoxyacetyl)pyrrolidine-2,4-dicarboxylic acid
CID 11499735
4-amino-1-(2-methoxyacetyl)pyrrolidine-2,4-dicarboxylic acid
CID 23102672
(2S)-4-amino-1-(2-carboxyacetyl)pyrrolidine-2,4-dicarboxylic acid
CID 59652934
4-amino-1-propylpyrrolidine-2,4-dicarboxylic acid
CID 22369546
(2R,4R)-4-amino-1-(5-carboxypentanoyl)pyrrolidine-2,4-dicarboxylic acid
CID 11623609
(2R,4S)-4-amino-1-(4-carboxybutanoyl)pyrrolidine-2,4-dicarboxylic acid
CID 11550997
4-amino-1-benzoylpyrrolidine-2,4-dicarboxylic acid
CID 22369538
4-amino-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,4-dicarboxylic acid
CID 22369510
4-amino-1-(5-phenylpentyl)pyrrolidine-2,4-dicarboxylic acid
CID 22369490
(2S,4S)-4-amino-4-methylpyrrolidine-1,2-dicarboxylic acid
CID 66965454
(3R,5S)-3-amino-5-iodo-1-oxalopyrrolidine-3-carboxylic acid
CID 70327866

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[carboxy(propyl)carbamothioyl]pyrrolidine-2,4-dicarboxylic acid?
The IUPAC name of 4-amino-1-[carboxy(propyl)carbamothioyl]pyrrolidine-2,4-dicarboxylic acid (CID 90993334) is 4-amino-1-[carboxy(propyl)carbamothioyl]pyrrolidine-2,4-dicarboxylic acid.
What is the SMILES notation for 4-amino-1-[carboxy(propyl)carbamothioyl]pyrrolidine-2,4-dicarboxylic acid?
The canonical SMILES for 4-amino-1-[carboxy(propyl)carbamothioyl]pyrrolidine-2,4-dicarboxylic acid is CCCN(C(=O)O)C(=S)N1CC(N)(C(=O)O)CC1C(=O)O.
What is the InChIKey of 4-amino-1-[carboxy(propyl)carbamothioyl]pyrrolidine-2,4-dicarboxylic acid?
The InChIKey is CPESXGDFTCJTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O6S/c1-2-3-13(10(19)20)9(21)14-5-11(12,8(17)18)4-6(14)7(15)16/h6H,2-5,12H2,1H3,(H,15,16)(H,17,18)(H,19,20).
What are the key properties of 4-amino-1-[carboxy(propyl)carbamothioyl]pyrrolidine-2,4-dicarboxylic acid?
4-amino-1-[carboxy(propyl)carbamothioyl]pyrrolidine-2,4-dicarboxylic acid has a molecular weight of 319.34 g/mol, XLogP of -0.40, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[carboxy(propyl)carbamothioyl]pyrrolidine-2,4-dicarboxylic acid is sourced from PubChem (CID 90993334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).