3-amino-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid

C7H12N2O5S — CID 18218191

IUPAC3-amino-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid
SMILESNC(CC(=O)O)C(=O)NC(CS)C(=O)O
InChIInChI=1S/C7H12N2O5S/c8-3(1-5(10)11)6(12)9-4(2-15)7(13)14/h3-4,15H,1-2,8H2,(H,9,12)(H,10,11)(H,13,14)
InChIKeyFKBFDTRILNZGAI-UHFFFAOYSA-N
MW236.25 g/mol
LogP-1.71
Rot. Bonds6

About 3-amino-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid

3-amino-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid (PubChem CID 18218191) has the molecular formula C7H12N2O5S and a molecular weight of 236.25 g/mol. Its IUPAC name is 3-amino-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid
PubChem CID18218191
Molecular FormulaC7H12N2O5S
Molecular Weight236.25 g/mol
Exact Mass236.05
IUPAC Name3-amino-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid
SMILESNC(CC(=O)O)C(=O)NC(CS)C(=O)O
InChIInChI=1S/C7H12N2O5S/c8-3(1-5(10)11)6(12)9-4(2-15)7(13)14/h3-4,15H,1-2,8H2,(H,9,12)(H,10,11)(H,13,14)
InChIKeyFKBFDTRILNZGAI-UHFFFAOYSA-N
XLogP-1.71
TPSA129.72 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 5-1.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid (CID 18218191) is 3-amino-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid is NC(CC(=O)O)C(=O)NC(CS)C(=O)O.
What is the InChIKey of 3-amino-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid?
The InChIKey is FKBFDTRILNZGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O5S/c8-3(1-5(10)11)6(12)9-4(2-15)7(13)14/h3-4,15H,1-2,8H2,(H,9,12)(H,10,11)(H,13,14).
What are the key properties of 3-amino-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid?
3-amino-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid has a molecular weight of 236.25 g/mol, XLogP of -1.71, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 18218191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).