2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid

C15H24N4O7S2 — CID 18260155

IUPAC2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid
SMILESNC(CS)C(=O)N1CCCC1C(=O)NC(CS)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C15H24N4O7S2/c16-7(5-27)14(24)19-3-1-2-10(19)13(23)18-9(6-28)12(22)17-8(15(25)26)4-11(20)21/h7-10,27-28H,1-6,16H2,(H,17,22)(H,18,23)(H,20,21)(H,25,26)
InChIKeyQKQUOJHNXKKDQC-UHFFFAOYSA-N
MW436.51 g/mol
LogP-2.31
Rot. Bonds10

About 2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid

2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid (PubChem CID 18260155) has the molecular formula C15H24N4O7S2 and a molecular weight of 436.51 g/mol. Its IUPAC name is 2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid
PubChem CID18260155
Molecular FormulaC15H24N4O7S2
Molecular Weight436.51 g/mol
Exact Mass436.11
IUPAC Name2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid
SMILESNC(CS)C(=O)N1CCCC1C(=O)NC(CS)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C15H24N4O7S2/c16-7(5-27)14(24)19-3-1-2-10(19)13(23)18-9(6-28)12(22)17-8(15(25)26)4-11(20)21/h7-10,27-28H,1-6,16H2,(H,17,22)(H,18,23)(H,20,21)(H,25,26)
InChIKeyQKQUOJHNXKKDQC-UHFFFAOYSA-N
XLogP-2.31
TPSA179.13 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.51
LogP ≤ 5-2.31
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid with MolForge

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Related Compounds

2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]acetic acid
CID 18260159
2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
CID 18252392
4-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid
CID 18260187
2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18260376
4-amino-5-[2-[[4-carboxy-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 22698282
3-amino-4-[2-[[6-amino-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18252313
2-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-sulfanylpropanoic acid
CID 18260076
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
3-amino-4-[2-[[5-amino-1-[(1-carboxy-2-sulfanylethyl)amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18252213
3-(2-aminopropanoylamino)-4-[2-[(1-carboxy-2-sulfanylethyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18234058
2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid
CID 18260235
2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 18312122

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid (CID 18260155) is 2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid is NC(CS)C(=O)N1CCCC1C(=O)NC(CS)C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid?
The InChIKey is QKQUOJHNXKKDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O7S2/c16-7(5-27)14(24)19-3-1-2-10(19)13(23)18-9(6-28)12(22)17-8(15(25)26)4-11(20)21/h7-10,27-28H,1-6,16H2,(H,17,22)(H,18,23)(H,20,21)(H,25,26).
What are the key properties of 2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid?
2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid has a molecular weight of 436.51 g/mol, XLogP of -2.31, 10 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid is sourced from PubChem (CID 18260155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).