2-(3-carboxypropanoylamino)-4-sulfanylbutanoic acid

C8H13NO5S — CID 88510299

IUPAC2-(3-carboxypropanoylamino)-4-sulfanylbutanoic acid
SMILESO=C(O)CCC(=O)NC(CCS)C(=O)O
InChIInChI=1S/C8H13NO5S/c10-6(1-2-7(11)12)9-5(3-4-15)8(13)14/h5,15H,1-4H2,(H,9,10)(H,11,12)(H,13,14)
InChIKeyXWUYGXVYSAZAOV-UHFFFAOYSA-N
MW235.26 g/mol
LogP-0.26
Rot. Bonds7

About 2-(3-carboxypropanoylamino)-4-sulfanylbutanoic acid

2-(3-carboxypropanoylamino)-4-sulfanylbutanoic acid (PubChem CID 88510299) has the molecular formula C8H13NO5S and a molecular weight of 235.26 g/mol. Its IUPAC name is 2-(3-carboxypropanoylamino)-4-sulfanylbutanoic acid.

Molecular Properties

Compound Name2-(3-carboxypropanoylamino)-4-sulfanylbutanoic acid
PubChem CID88510299
Molecular FormulaC8H13NO5S
Molecular Weight235.26 g/mol
Exact Mass235.05
IUPAC Name2-(3-carboxypropanoylamino)-4-sulfanylbutanoic acid
SMILESO=C(O)CCC(=O)NC(CCS)C(=O)O
InChIInChI=1S/C8H13NO5S/c10-6(1-2-7(11)12)9-5(3-4-15)8(13)14/h5,15H,1-4H2,(H,9,10)(H,11,12)(H,13,14)
InChIKeyXWUYGXVYSAZAOV-UHFFFAOYSA-N
XLogP-0.26
TPSA103.70 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 5-0.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-(3-carboxypropanoylamino)-4-sulfanylbutanoic acid?
The IUPAC name of 2-(3-carboxypropanoylamino)-4-sulfanylbutanoic acid (CID 88510299) is 2-(3-carboxypropanoylamino)-4-sulfanylbutanoic acid.
What is the SMILES notation for 2-(3-carboxypropanoylamino)-4-sulfanylbutanoic acid?
The canonical SMILES for 2-(3-carboxypropanoylamino)-4-sulfanylbutanoic acid is O=C(O)CCC(=O)NC(CCS)C(=O)O.
What is the InChIKey of 2-(3-carboxypropanoylamino)-4-sulfanylbutanoic acid?
The InChIKey is XWUYGXVYSAZAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO5S/c10-6(1-2-7(11)12)9-5(3-4-15)8(13)14/h5,15H,1-4H2,(H,9,10)(H,11,12)(H,13,14).
What are the key properties of 2-(3-carboxypropanoylamino)-4-sulfanylbutanoic acid?
2-(3-carboxypropanoylamino)-4-sulfanylbutanoic acid has a molecular weight of 235.26 g/mol, XLogP of -0.26, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carboxypropanoylamino)-4-sulfanylbutanoic acid is sourced from PubChem (CID 88510299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).