4-[3-carboxypropyl(sulfanylcarbonyl)amino]butanoic acid

C9H15NO5S — CID 88643531

IUPAC4-[3-carboxypropyl(sulfanylcarbonyl)amino]butanoic acid
SMILESO=C(O)CCCN(CCCC(=O)O)C(=O)S
InChIInChI=1S/C9H15NO5S/c11-7(12)3-1-5-10(9(15)16)6-2-4-8(13)14/h1-6H2,(H,11,12)(H,13,14)(H,15,16)
InChIKeyMUBDBIFXMHPENY-UHFFFAOYSA-N
MW249.29 g/mol
LogP1.07
Rot. Bonds8

About 4-[3-carboxypropyl(sulfanylcarbonyl)amino]butanoic acid

4-[3-carboxypropyl(sulfanylcarbonyl)amino]butanoic acid (PubChem CID 88643531) has the molecular formula C9H15NO5S and a molecular weight of 249.29 g/mol. Its IUPAC name is 4-[3-carboxypropyl(sulfanylcarbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[3-carboxypropyl(sulfanylcarbonyl)amino]butanoic acid
PubChem CID88643531
Molecular FormulaC9H15NO5S
Molecular Weight249.29 g/mol
Exact Mass249.07
IUPAC Name4-[3-carboxypropyl(sulfanylcarbonyl)amino]butanoic acid
SMILESO=C(O)CCCN(CCCC(=O)O)C(=O)S
InChIInChI=1S/C9H15NO5S/c11-7(12)3-1-5-10(9(15)16)6-2-4-8(13)14/h1-6H2,(H,11,12)(H,13,14)(H,15,16)
InChIKeyMUBDBIFXMHPENY-UHFFFAOYSA-N
XLogP1.07
TPSA94.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-carboxypropyl(sulfanylcarbonyl)amino]butanoic acid?
The IUPAC name of 4-[3-carboxypropyl(sulfanylcarbonyl)amino]butanoic acid (CID 88643531) is 4-[3-carboxypropyl(sulfanylcarbonyl)amino]butanoic acid.
What is the SMILES notation for 4-[3-carboxypropyl(sulfanylcarbonyl)amino]butanoic acid?
The canonical SMILES for 4-[3-carboxypropyl(sulfanylcarbonyl)amino]butanoic acid is O=C(O)CCCN(CCCC(=O)O)C(=O)S.
What is the InChIKey of 4-[3-carboxypropyl(sulfanylcarbonyl)amino]butanoic acid?
The InChIKey is MUBDBIFXMHPENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO5S/c11-7(12)3-1-5-10(9(15)16)6-2-4-8(13)14/h1-6H2,(H,11,12)(H,13,14)(H,15,16).
What are the key properties of 4-[3-carboxypropyl(sulfanylcarbonyl)amino]butanoic acid?
4-[3-carboxypropyl(sulfanylcarbonyl)amino]butanoic acid has a molecular weight of 249.29 g/mol, XLogP of 1.07, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-carboxypropyl(sulfanylcarbonyl)amino]butanoic acid is sourced from PubChem (CID 88643531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).