1-[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid

C11H19N3O4S — CID 18218337

IUPAC1-[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(N)C(=O)NC(CS)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C11H19N3O4S/c1-6(12)9(15)13-7(5-19)10(16)14-4-2-3-8(14)11(17)18/h6-8,19H,2-5,12H2,1H3,(H,13,15)(H,17,18)
InChIKeyVIGKUFXFTPWYER-UHFFFAOYSA-N
MW289.36 g/mol
LogP-1.18
Rot. Bonds5

About 1-[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid

1-[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18218337) has the molecular formula C11H19N3O4S and a molecular weight of 289.36 g/mol. Its IUPAC name is 1-[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
PubChem CID18218337
Molecular FormulaC11H19N3O4S
Molecular Weight289.36 g/mol
Exact Mass289.11
IUPAC Name1-[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(N)C(=O)NC(CS)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C11H19N3O4S/c1-6(12)9(15)13-7(5-19)10(16)14-4-2-3-8(14)11(17)18/h6-8,19H,2-5,12H2,1H3,(H,13,15)(H,17,18)
InChIKeyVIGKUFXFTPWYER-UHFFFAOYSA-N
XLogP-1.18
TPSA112.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 5-1.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18233468
1-[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18236248
(2R)-1-[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 145454698
1-[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18221692
1-[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18236759
1-[2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18233070
(2S)-1-[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 67830319
1-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18500698
3-(2-aminopropanoylamino)-4-[2-[(1-carboxy-2-sulfanylethyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18234058
2-[[1-[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid
CID 18238813
(2S)-1-[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 175700360
1-[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
CID 18240435

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid (CID 18218337) is 1-[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid is CC(N)C(=O)NC(CS)C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is VIGKUFXFTPWYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O4S/c1-6(12)9(15)13-7(5-19)10(16)14-4-2-3-8(14)11(17)18/h6-8,19H,2-5,12H2,1H3,(H,13,15)(H,17,18).
What are the key properties of 1-[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
1-[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 289.36 g/mol, XLogP of -1.18, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18218337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).