4-oxo-4-(1-sulfanylpropylamino)butanoic acid

C7H13NO3S — CID 18622578

IUPAC4-oxo-4-(1-sulfanylpropylamino)butanoic acid
SMILESCCC(S)NC(=O)CCC(=O)O
InChIInChI=1S/C7H13NO3S/c1-2-6(12)8-5(9)3-4-7(10)11/h6,12H,2-4H2,1H3,(H,8,9)(H,10,11)
InChIKeyFDZYSIAIMOEYHP-UHFFFAOYSA-N
MW191.25 g/mol
LogP0.63
Rot. Bonds5

About 4-oxo-4-(1-sulfanylpropylamino)butanoic acid

4-oxo-4-(1-sulfanylpropylamino)butanoic acid (PubChem CID 18622578) has the molecular formula C7H13NO3S and a molecular weight of 191.25 g/mol. Its IUPAC name is 4-oxo-4-(1-sulfanylpropylamino)butanoic acid.

Molecular Properties

Compound Name4-oxo-4-(1-sulfanylpropylamino)butanoic acid
PubChem CID18622578
Molecular FormulaC7H13NO3S
Molecular Weight191.25 g/mol
Exact Mass191.06
IUPAC Name4-oxo-4-(1-sulfanylpropylamino)butanoic acid
SMILESCCC(S)NC(=O)CCC(=O)O
InChIInChI=1S/C7H13NO3S/c1-2-6(12)8-5(9)3-4-7(10)11/h6,12H,2-4H2,1H3,(H,8,9)(H,10,11)
InChIKeyFDZYSIAIMOEYHP-UHFFFAOYSA-N
XLogP0.63
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(1-sulfanylpropylamino)butanoic acid?
The IUPAC name of 4-oxo-4-(1-sulfanylpropylamino)butanoic acid (CID 18622578) is 4-oxo-4-(1-sulfanylpropylamino)butanoic acid.
What is the SMILES notation for 4-oxo-4-(1-sulfanylpropylamino)butanoic acid?
The canonical SMILES for 4-oxo-4-(1-sulfanylpropylamino)butanoic acid is CCC(S)NC(=O)CCC(=O)O.
What is the InChIKey of 4-oxo-4-(1-sulfanylpropylamino)butanoic acid?
The InChIKey is FDZYSIAIMOEYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3S/c1-2-6(12)8-5(9)3-4-7(10)11/h6,12H,2-4H2,1H3,(H,8,9)(H,10,11).
What are the key properties of 4-oxo-4-(1-sulfanylpropylamino)butanoic acid?
4-oxo-4-(1-sulfanylpropylamino)butanoic acid has a molecular weight of 191.25 g/mol, XLogP of 0.63, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(1-sulfanylpropylamino)butanoic acid is sourced from PubChem (CID 18622578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).