4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoic acid

C7H13N3O4S — CID 18218192

IUPAC4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)C(N)CS)C(=O)O
InChIInChI=1S/C7H13N3O4S/c8-3(2-15)6(12)10-4(7(13)14)1-5(9)11/h3-4,15H,1-2,8H2,(H2,9,11)(H,10,12)(H,13,14)
InChIKeyAYKQJQVWUYEZNU-UHFFFAOYSA-N
MW235.26 g/mol
LogP-2.31
Rot. Bonds6

About 4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoic acid

4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoic acid (PubChem CID 18218192) has the molecular formula C7H13N3O4S and a molecular weight of 235.26 g/mol. Its IUPAC name is 4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoic acid
PubChem CID18218192
Molecular FormulaC7H13N3O4S
Molecular Weight235.26 g/mol
Exact Mass235.06
IUPAC Name4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)C(N)CS)C(=O)O
InChIInChI=1S/C7H13N3O4S/c8-3(2-15)6(12)10-4(7(13)14)1-5(9)11/h3-4,15H,1-2,8H2,(H2,9,11)(H,10,12)(H,13,14)
InChIKeyAYKQJQVWUYEZNU-UHFFFAOYSA-N
XLogP-2.31
TPSA135.51 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 5-2.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid
CID 18256127
3-amino-4-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18248183
(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 145454659
(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid
CID 145454690
2-[[4-amino-2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid
CID 22652919
(2S)-4-amino-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid
CID 145454773
2-[[4-amino-2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]propanoic acid
CID 18255324
(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 145454839
4-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
CID 18262386
2-[[6-amino-2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]butanedioic acid
CID 18255506
4-amino-2-[[2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
CID 18255525
4-amino-2-[(2-amino-3-hydroxypropanoyl)amino]-4-oxobutanoic acid
CID 13071897

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoic acid (CID 18218192) is 4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoic acid is NC(=O)CC(NC(=O)C(N)CS)C(=O)O.
What is the InChIKey of 4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoic acid?
The InChIKey is AYKQJQVWUYEZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O4S/c8-3(2-15)6(12)10-4(7(13)14)1-5(9)11/h3-4,15H,1-2,8H2,(H2,9,11)(H,10,12)(H,13,14).
What are the key properties of 4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoic acid?
4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoic acid has a molecular weight of 235.26 g/mol, XLogP of -2.31, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 18218192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).