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

C12H17NO4S — CID 2764536

IUPAC3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropanoic acid
SMILESCC(C)(C)OC(=O)NC(CC(=O)O)c1ccsc1
InChIInChI=1S/C12H17NO4S/c1-12(2,3)17-11(16)13-9(6-10(14)15)8-4-5-18-7-8/h4-5,7,9H,6H2,1-3H3,(H,13,16)(H,14,15)
InChIKeyASXVJQPFJWSOQX-UHFFFAOYSA-N
MW271.34 g/mol
LogP2.79
Rot. Bonds4

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

3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropanoic acid (PubChem CID 2764536) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropanoic acid.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropanoic acid
PubChem CID2764536
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropanoic acid
SMILESCC(C)(C)OC(=O)NC(CC(=O)O)c1ccsc1
InChIInChI=1S/C12H17NO4S/c1-12(2,3)17-11(16)13-9(6-10(14)15)8-4-5-18-7-8/h4-5,7,9H,6H2,1-3H3,(H,13,16)(H,14,15)
InChIKeyASXVJQPFJWSOQX-UHFFFAOYSA-N
XLogP2.79
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropanoic acid?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropanoic acid (CID 2764536) is 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropanoic acid.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropanoic acid?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropanoic acid is CC(C)(C)OC(=O)NC(CC(=O)O)c1ccsc1.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropanoic acid?
The InChIKey is ASXVJQPFJWSOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-12(2,3)17-11(16)13-9(6-10(14)15)8-4-5-18-7-8/h4-5,7,9H,6H2,1-3H3,(H,13,16)(H,14,15).
What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropanoic acid?
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropanoic acid has a molecular weight of 271.34 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropanoic acid is sourced from PubChem (CID 2764536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).