2-[[1-[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid

C14H24N4O6S — CID 18238813

IUPAC2-[[1-[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid
SMILESCC(N)C(=O)NC(CO)C(=O)N1CCCC1C(=O)NC(CS)C(=O)O
InChIInChI=1S/C14H24N4O6S/c1-7(15)11(20)16-8(5-19)13(22)18-4-2-3-10(18)12(21)17-9(6-25)14(23)24/h7-10,19,25H,2-6,15H2,1H3,(H,16,20)(H,17,21)(H,23,24)
InChIKeyJFVKZFGRGHCGFV-UHFFFAOYSA-N
MW376.44 g/mol
LogP-2.70
Rot. Bonds8

About 2-[[1-[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid

2-[[1-[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid (PubChem CID 18238813) has the molecular formula C14H24N4O6S and a molecular weight of 376.44 g/mol. Its IUPAC name is 2-[[1-[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[[1-[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid
PubChem CID18238813
Molecular FormulaC14H24N4O6S
Molecular Weight376.44 g/mol
Exact Mass376.14
IUPAC Name2-[[1-[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid
SMILESCC(N)C(=O)NC(CO)C(=O)N1CCCC1C(=O)NC(CS)C(=O)O
InChIInChI=1S/C14H24N4O6S/c1-7(15)11(20)16-8(5-19)13(22)18-4-2-3-10(18)12(21)17-9(6-25)14(23)24/h7-10,19,25H,2-6,15H2,1H3,(H,16,20)(H,17,21)(H,23,24)
InChIKeyJFVKZFGRGHCGFV-UHFFFAOYSA-N
XLogP-2.70
TPSA162.06 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.44
LogP ≤ 5-2.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[1-[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid with MolForge

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Related Compounds

3-(2-aminopropanoylamino)-4-[2-[(1-carboxy-2-sulfanylethyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18234058
(2R)-2-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid
CID 45280761
2-[[1-[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
CID 18233669
(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
CID 170924077
1-[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18218337
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
CID 175735293
4-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid
CID 18238235
(2S)-2-[[(2S)-3-hydroxy-2-[[(2R)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 57296297
2-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-sulfanylpropanoic acid
CID 18260076
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 11989730
1-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
CID 18260385
2-[[1-[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid
CID 22653159

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid?
The IUPAC name of 2-[[1-[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid (CID 18238813) is 2-[[1-[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-[[1-[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid?
The canonical SMILES for 2-[[1-[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid is CC(N)C(=O)NC(CO)C(=O)N1CCCC1C(=O)NC(CS)C(=O)O.
What is the InChIKey of 2-[[1-[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid?
The InChIKey is JFVKZFGRGHCGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O6S/c1-7(15)11(20)16-8(5-19)13(22)18-4-2-3-10(18)12(21)17-9(6-25)14(23)24/h7-10,19,25H,2-6,15H2,1H3,(H,16,20)(H,17,21)(H,23,24).
What are the key properties of 2-[[1-[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid?
2-[[1-[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 376.44 g/mol, XLogP of -2.70, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18238813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).