(2S)-1-[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid

C12H20N4O5S — CID 175700360

IUPAC(2S)-1-[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESNC(=O)C[C@H](N)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C12H20N4O5S/c13-6(4-9(14)17)10(18)15-7(5-22)11(19)16-3-1-2-8(16)12(20)21/h6-8,22H,1-5,13H2,(H2,14,17)(H,15,18)(H,20,21)/t6-,7-,8-/m0/s1
InChIKeyNKTLGLBAGUJEGA-FXQIFTODSA-N
MW332.38 g/mol
LogP-2.32
Rot. Bonds7

About (2S)-1-[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 175700360) has the molecular formula C12H20N4O5S and a molecular weight of 332.38 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
PubChem CID175700360
Molecular FormulaC12H20N4O5S
Molecular Weight332.38 g/mol
Exact Mass332.12
IUPAC Name(2S)-1-[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESNC(=O)C[C@H](N)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C12H20N4O5S/c13-6(4-9(14)17)10(18)15-7(5-22)11(19)16-3-1-2-8(16)12(20)21/h6-8,22H,1-5,13H2,(H2,14,17)(H,15,18)(H,20,21)/t6-,7-,8-/m0/s1
InChIKeyNKTLGLBAGUJEGA-FXQIFTODSA-N
XLogP-2.32
TPSA155.82 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 5-2.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2S)-1-[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]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

1-[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 18219021
1-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 22656164
(2R)-1-[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 145454698
(2R)-1-[(2S)-4-amino-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 145454372
(2R)-1-[(2R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 145455026
1-[1-[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 18255577
1-[4-amino-2-[[4-amino-2-[(2-amino-3-carboxypropanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 18247357
2-[[1-[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid
CID 22653159
1-[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18233468
2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 22653955
1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18248214
1-[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 18478499

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid (CID 175700360) is (2S)-1-[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid is NC(=O)C[C@H](N)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is NKTLGLBAGUJEGA-FXQIFTODSA-N. The full InChI is InChI=1S/C12H20N4O5S/c13-6(4-9(14)17)10(18)15-7(5-22)11(19)16-3-1-2-8(16)12(20)21/h6-8,22H,1-5,13H2,(H2,14,17)(H,15,18)(H,20,21)/t6-,7-,8-/m0/s1.
What are the key properties of (2S)-1-[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 332.38 g/mol, XLogP of -2.32, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 175700360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).