2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoic acid

C12H15F2NO4S — CID 10686150

IUPAC2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoic acid
SMILESCC(C)(C)OC(=O)NC(c1cccs1)C(F)(F)C(=O)O
InChIInChI=1S/C12H15F2NO4S/c1-11(2,3)19-10(18)15-8(7-5-4-6-20-7)12(13,14)9(16)17/h4-6,8H,1-3H3,(H,15,18)(H,16,17)
InChIKeySRSXENXNVAKFFK-UHFFFAOYSA-N
MW307.32 g/mol
LogP3.03
Rot. Bonds4

About 2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoic acid

2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoic acid (PubChem CID 10686150) has the molecular formula C12H15F2NO4S and a molecular weight of 307.32 g/mol. Its IUPAC name is 2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoic acid
PubChem CID10686150
Molecular FormulaC12H15F2NO4S
Molecular Weight307.32 g/mol
Exact Mass307.07
IUPAC Name2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoic acid
SMILESCC(C)(C)OC(=O)NC(c1cccs1)C(F)(F)C(=O)O
InChIInChI=1S/C12H15F2NO4S/c1-11(2,3)19-10(18)15-8(7-5-4-6-20-7)12(13,14)9(16)17/h4-6,8H,1-3H3,(H,15,18)(H,16,17)
InChIKeySRSXENXNVAKFFK-UHFFFAOYSA-N
XLogP3.03
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoic 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 2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoic acid?
The IUPAC name of 2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoic acid (CID 10686150) is 2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for 2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoic acid is CC(C)(C)OC(=O)NC(c1cccs1)C(F)(F)C(=O)O.
What is the InChIKey of 2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoic acid?
The InChIKey is SRSXENXNVAKFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO4S/c1-11(2,3)19-10(18)15-8(7-5-4-6-20-7)12(13,14)9(16)17/h4-6,8H,1-3H3,(H,15,18)(H,16,17).
What are the key properties of 2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoic acid?
2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoic acid has a molecular weight of 307.32 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 10686150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).