2-[(2-amino-3-sulfanylpropanoyl)amino]butanedioic acid

C7H12N2O5S — CID 18218193

IUPAC2-[(2-amino-3-sulfanylpropanoyl)amino]butanedioic acid
SMILESNC(CS)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C7H12N2O5S/c8-3(2-15)6(12)9-4(7(13)14)1-5(10)11/h3-4,15H,1-2,8H2,(H,9,12)(H,10,11)(H,13,14)
InChIKeyTULNGKSILXCZQT-UHFFFAOYSA-N
MW236.25 g/mol
LogP-1.71
Rot. Bonds6

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

2-[(2-amino-3-sulfanylpropanoyl)amino]butanedioic acid (PubChem CID 18218193) has the molecular formula C7H12N2O5S and a molecular weight of 236.25 g/mol. Its IUPAC name is 2-[(2-amino-3-sulfanylpropanoyl)amino]butanedioic acid.

Molecular Properties

Compound Name2-[(2-amino-3-sulfanylpropanoyl)amino]butanedioic acid
PubChem CID18218193
Molecular FormulaC7H12N2O5S
Molecular Weight236.25 g/mol
Exact Mass236.05
IUPAC Name2-[(2-amino-3-sulfanylpropanoyl)amino]butanedioic acid
SMILESNC(CS)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C7H12N2O5S/c8-3(2-15)6(12)9-4(7(13)14)1-5(10)11/h3-4,15H,1-2,8H2,(H,9,12)(H,10,11)(H,13,14)
InChIKeyTULNGKSILXCZQT-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 2-[(2-amino-3-sulfanylpropanoyl)amino]butanedioic acid?
The IUPAC name of 2-[(2-amino-3-sulfanylpropanoyl)amino]butanedioic acid (CID 18218193) is 2-[(2-amino-3-sulfanylpropanoyl)amino]butanedioic acid.
What is the SMILES notation for 2-[(2-amino-3-sulfanylpropanoyl)amino]butanedioic acid?
The canonical SMILES for 2-[(2-amino-3-sulfanylpropanoyl)amino]butanedioic acid is NC(CS)C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[(2-amino-3-sulfanylpropanoyl)amino]butanedioic acid?
The InChIKey is TULNGKSILXCZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O5S/c8-3(2-15)6(12)9-4(7(13)14)1-5(10)11/h3-4,15H,1-2,8H2,(H,9,12)(H,10,11)(H,13,14).
What are the key properties of 2-[(2-amino-3-sulfanylpropanoyl)amino]butanedioic acid?
2-[(2-amino-3-sulfanylpropanoyl)amino]butanedioic 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 2-[(2-amino-3-sulfanylpropanoyl)amino]butanedioic acid is sourced from PubChem (CID 18218193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).