3-(2-aminopropanoylamino)-4-[2-[(1-carboxy-2-sulfanylethyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid

C15H24N4O7S — CID 18234058

IUPAC3-(2-aminopropanoylamino)-4-[2-[(1-carboxy-2-sulfanylethyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
SMILESCC(N)C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CS)C(=O)O
InChIInChI=1S/C15H24N4O7S/c1-7(16)12(22)17-8(5-11(20)21)14(24)19-4-2-3-10(19)13(23)18-9(6-27)15(25)26/h7-10,27H,2-6,16H2,1H3,(H,17,22)(H,18,23)(H,20,21)(H,25,26)
InChIKeyJNYRVCJPPPLFCQ-UHFFFAOYSA-N
MW404.45 g/mol
LogP-2.22
Rot. Bonds9

About 3-(2-aminopropanoylamino)-4-[2-[(1-carboxy-2-sulfanylethyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid

3-(2-aminopropanoylamino)-4-[2-[(1-carboxy-2-sulfanylethyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid (PubChem CID 18234058) has the molecular formula C15H24N4O7S and a molecular weight of 404.45 g/mol. Its IUPAC name is 3-(2-aminopropanoylamino)-4-[2-[(1-carboxy-2-sulfanylethyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-(2-aminopropanoylamino)-4-[2-[(1-carboxy-2-sulfanylethyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
PubChem CID18234058
Molecular FormulaC15H24N4O7S
Molecular Weight404.45 g/mol
Exact Mass404.14
IUPAC Name3-(2-aminopropanoylamino)-4-[2-[(1-carboxy-2-sulfanylethyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
SMILESCC(N)C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CS)C(=O)O
InChIInChI=1S/C15H24N4O7S/c1-7(16)12(22)17-8(5-11(20)21)14(24)19-4-2-3-10(19)13(23)18-9(6-27)15(25)26/h7-10,27H,2-6,16H2,1H3,(H,17,22)(H,18,23)(H,20,21)(H,25,26)
InChIKeyJNYRVCJPPPLFCQ-UHFFFAOYSA-N
XLogP-2.22
TPSA179.13 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.45
LogP ≤ 5-2.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid
CID 18238813
4-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid
CID 18238235
2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid
CID 18260155
2-[[1-[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid
CID 22653159
2-[[1-[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
CID 18233669
1-[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18218337
2-[[1-[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 18237621
3-amino-4-[2-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18252293
2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 18312122
2-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-sulfanylpropanoic acid
CID 18260076
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 18238234
2-[[1-[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 22653558

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminopropanoylamino)-4-[2-[(1-carboxy-2-sulfanylethyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 3-(2-aminopropanoylamino)-4-[2-[(1-carboxy-2-sulfanylethyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid (CID 18234058) is 3-(2-aminopropanoylamino)-4-[2-[(1-carboxy-2-sulfanylethyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 3-(2-aminopropanoylamino)-4-[2-[(1-carboxy-2-sulfanylethyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 3-(2-aminopropanoylamino)-4-[2-[(1-carboxy-2-sulfanylethyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid is CC(N)C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CS)C(=O)O.
What is the InChIKey of 3-(2-aminopropanoylamino)-4-[2-[(1-carboxy-2-sulfanylethyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?
The InChIKey is JNYRVCJPPPLFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O7S/c1-7(16)12(22)17-8(5-11(20)21)14(24)19-4-2-3-10(19)13(23)18-9(6-27)15(25)26/h7-10,27H,2-6,16H2,1H3,(H,17,22)(H,18,23)(H,20,21)(H,25,26).
What are the key properties of 3-(2-aminopropanoylamino)-4-[2-[(1-carboxy-2-sulfanylethyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?
3-(2-aminopropanoylamino)-4-[2-[(1-carboxy-2-sulfanylethyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid has a molecular weight of 404.45 g/mol, XLogP of -2.22, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminopropanoylamino)-4-[2-[(1-carboxy-2-sulfanylethyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 18234058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).