4-(ethylsulfanylcarbonylamino)butanoic acid

C7H13NO3S — CID 90025221

IUPAC4-(ethylsulfanylcarbonylamino)butanoic acid
SMILESCCSC(=O)NCCCC(=O)O
InChIInChI=1S/C7H13NO3S/c1-2-12-7(11)8-5-3-4-6(9)10/h2-5H2,1H3,(H,8,11)(H,9,10)
InChIKeyZMODNRCCAQCEAO-UHFFFAOYSA-N
MW191.25 g/mol
LogP1.31
Rot. Bonds5

About 4-(ethylsulfanylcarbonylamino)butanoic acid

4-(ethylsulfanylcarbonylamino)butanoic acid (PubChem CID 90025221) has the molecular formula C7H13NO3S and a molecular weight of 191.25 g/mol. Its IUPAC name is 4-(ethylsulfanylcarbonylamino)butanoic acid.

Molecular Properties

Compound Name4-(ethylsulfanylcarbonylamino)butanoic acid
PubChem CID90025221
Molecular FormulaC7H13NO3S
Molecular Weight191.25 g/mol
Exact Mass191.06
IUPAC Name4-(ethylsulfanylcarbonylamino)butanoic acid
SMILESCCSC(=O)NCCCC(=O)O
InChIInChI=1S/C7H13NO3S/c1-2-12-7(11)8-5-3-4-6(9)10/h2-5H2,1H3,(H,8,11)(H,9,10)
InChIKeyZMODNRCCAQCEAO-UHFFFAOYSA-N
XLogP1.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(ethylsulfanylcarbonylamino)butanoic acid?
The IUPAC name of 4-(ethylsulfanylcarbonylamino)butanoic acid (CID 90025221) is 4-(ethylsulfanylcarbonylamino)butanoic acid.
What is the SMILES notation for 4-(ethylsulfanylcarbonylamino)butanoic acid?
The canonical SMILES for 4-(ethylsulfanylcarbonylamino)butanoic acid is CCSC(=O)NCCCC(=O)O.
What is the InChIKey of 4-(ethylsulfanylcarbonylamino)butanoic acid?
The InChIKey is ZMODNRCCAQCEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3S/c1-2-12-7(11)8-5-3-4-6(9)10/h2-5H2,1H3,(H,8,11)(H,9,10).
What are the key properties of 4-(ethylsulfanylcarbonylamino)butanoic acid?
4-(ethylsulfanylcarbonylamino)butanoic acid has a molecular weight of 191.25 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylsulfanylcarbonylamino)butanoic acid is sourced from PubChem (CID 90025221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).