3-[tert-butyl(3-phenylsulfanylpropanoyl)amino]propanoic acid

C16H23NO3S — CID 60826967

IUPAC3-[tert-butyl(3-phenylsulfanylpropanoyl)amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C(=O)CCSc1ccccc1
InChIInChI=1S/C16H23NO3S/c1-16(2,3)17(11-9-15(19)20)14(18)10-12-21-13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3,(H,19,20)
InChIKeyBSIMIKKLAXGANY-UHFFFAOYSA-N
MW309.43 g/mol
LogP3.27
Rot. Bonds7

About 3-[tert-butyl(3-phenylsulfanylpropanoyl)amino]propanoic acid

3-[tert-butyl(3-phenylsulfanylpropanoyl)amino]propanoic acid (PubChem CID 60826967) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 3-[tert-butyl(3-phenylsulfanylpropanoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl(3-phenylsulfanylpropanoyl)amino]propanoic acid
PubChem CID60826967
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name3-[tert-butyl(3-phenylsulfanylpropanoyl)amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C(=O)CCSc1ccccc1
InChIInChI=1S/C16H23NO3S/c1-16(2,3)17(11-9-15(19)20)14(18)10-12-21-13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3,(H,19,20)
InChIKeyBSIMIKKLAXGANY-UHFFFAOYSA-N
XLogP3.27
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[tert-butyl(3-phenylsulfanylpropanoyl)amino]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-[tert-butyl(3-phenylsulfanylpropanoyl)amino]propanoic acid?
The IUPAC name of 3-[tert-butyl(3-phenylsulfanylpropanoyl)amino]propanoic acid (CID 60826967) is 3-[tert-butyl(3-phenylsulfanylpropanoyl)amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl(3-phenylsulfanylpropanoyl)amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl(3-phenylsulfanylpropanoyl)amino]propanoic acid is CC(C)(C)N(CCC(=O)O)C(=O)CCSc1ccccc1.
What is the InChIKey of 3-[tert-butyl(3-phenylsulfanylpropanoyl)amino]propanoic acid?
The InChIKey is BSIMIKKLAXGANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-16(2,3)17(11-9-15(19)20)14(18)10-12-21-13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3,(H,19,20).
What are the key properties of 3-[tert-butyl(3-phenylsulfanylpropanoyl)amino]propanoic acid?
3-[tert-butyl(3-phenylsulfanylpropanoyl)amino]propanoic acid has a molecular weight of 309.43 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl(3-phenylsulfanylpropanoyl)amino]propanoic acid is sourced from PubChem (CID 60826967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).