3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propanoic acid

C10H19NO4S — CID 22337174

IUPAC3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propanoic acid
SMILESCC(C)(C)OC(=O)NCCSCCC(=O)O
InChIInChI=1S/C10H19NO4S/c1-10(2,3)15-9(14)11-5-7-16-6-4-8(12)13/h4-7H2,1-3H3,(H,11,14)(H,12,13)
InChIKeyXMSSSAWOIOVXTA-UHFFFAOYSA-N
MW249.33 g/mol
LogP1.72
Rot. Bonds6

About 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propanoic acid

3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propanoic acid (PubChem CID 22337174) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propanoic acid
PubChem CID22337174
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Name3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propanoic acid
SMILESCC(C)(C)OC(=O)NCCSCCC(=O)O
InChIInChI=1S/C10H19NO4S/c1-10(2,3)15-9(14)11-5-7-16-6-4-8(12)13/h4-7H2,1-3H3,(H,11,14)(H,12,13)
InChIKeyXMSSSAWOIOVXTA-UHFFFAOYSA-N
XLogP1.72
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propanoic acid?
The IUPAC name of 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propanoic acid (CID 22337174) is 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propanoic acid?
The canonical SMILES for 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propanoic acid is CC(C)(C)OC(=O)NCCSCCC(=O)O.
What is the InChIKey of 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propanoic acid?
The InChIKey is XMSSSAWOIOVXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4S/c1-10(2,3)15-9(14)11-5-7-16-6-4-8(12)13/h4-7H2,1-3H3,(H,11,14)(H,12,13).
What are the key properties of 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propanoic acid?
3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propanoic acid has a molecular weight of 249.33 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propanoic acid is sourced from PubChem (CID 22337174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).