(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate

C12H16NO4S- — CID 7017897

IUPAC(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1cccs1)C(=O)[O-]
InChIInChI=1S/C12H17NO4S/c1-12(2,3)17-11(16)13-9(10(14)15)7-8-5-4-6-18-8/h4-6,9H,7H2,1-3H3,(H,13,16)(H,14,15)/p-1/t9-/m1/s1
InChIKeyOJLISTAWQHSIHL-SECBINFHSA-M
MW270.33 g/mol
LogP0.93
Rot. Bonds4

About (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate

(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate (PubChem CID 7017897) has the molecular formula C12H16NO4S- and a molecular weight of 270.33 g/mol. Its IUPAC name is (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Name(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate
PubChem CID7017897
Molecular FormulaC12H16NO4S-
Molecular Weight270.33 g/mol
Exact Mass270.08
IUPAC Name(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1cccs1)C(=O)[O-]
InChIInChI=1S/C12H17NO4S/c1-12(2,3)17-11(16)13-9(10(14)15)7-8-5-4-6-18-8/h4-6,9H,7H2,1-3H3,(H,13,16)(H,14,15)/p-1/t9-/m1/s1
InChIKeyOJLISTAWQHSIHL-SECBINFHSA-M
XLogP0.93
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate?
The IUPAC name of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate (CID 7017897) is (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate.
What is the SMILES notation for (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate?
The canonical SMILES for (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate is CC(C)(C)OC(=O)N[C@H](Cc1cccs1)C(=O)[O-].
What is the InChIKey of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate?
The InChIKey is OJLISTAWQHSIHL-SECBINFHSA-M. The full InChI is InChI=1S/C12H17NO4S/c1-12(2,3)17-11(16)13-9(10(14)15)7-8-5-4-6-18-8/h4-6,9H,7H2,1-3H3,(H,13,16)(H,14,15)/p-1/t9-/m1/s1.
What are the key properties of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate?
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate has a molecular weight of 270.33 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 7017897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).