2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-2-ylacetyl]amino]acetic acid

C13H18N2O5S — CID 67926397

IUPAC2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-2-ylacetyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)NC(C(=O)NCC(=O)O)c1cccs1
InChIInChI=1S/C13H18N2O5S/c1-13(2,3)20-12(19)15-10(8-5-4-6-21-8)11(18)14-7-9(16)17/h4-6,10H,7H2,1-3H3,(H,14,18)(H,15,19)(H,16,17)
InChIKeyBSHBFCSWJUPPMN-UHFFFAOYSA-N
MW314.36 g/mol
LogP1.51
Rot. Bonds5

About 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-2-ylacetyl]amino]acetic acid

2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-2-ylacetyl]amino]acetic acid (PubChem CID 67926397) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-2-ylacetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-2-ylacetyl]amino]acetic acid
PubChem CID67926397
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-2-ylacetyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)NC(C(=O)NCC(=O)O)c1cccs1
InChIInChI=1S/C13H18N2O5S/c1-13(2,3)20-12(19)15-10(8-5-4-6-21-8)11(18)14-7-9(16)17/h4-6,10H,7H2,1-3H3,(H,14,18)(H,15,19)(H,16,17)
InChIKeyBSHBFCSWJUPPMN-UHFFFAOYSA-N
XLogP1.51
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-2-ylacetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-2-ylacetyl]amino]acetic acid (CID 67926397) is 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-2-ylacetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-2-ylacetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-2-ylacetyl]amino]acetic acid is CC(C)(C)OC(=O)NC(C(=O)NCC(=O)O)c1cccs1.
What is the InChIKey of 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-2-ylacetyl]amino]acetic acid?
The InChIKey is BSHBFCSWJUPPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-13(2,3)20-12(19)15-10(8-5-4-6-21-8)11(18)14-7-9(16)17/h4-6,10H,7H2,1-3H3,(H,14,18)(H,15,19)(H,16,17).
What are the key properties of 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-2-ylacetyl]amino]acetic acid?
2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-2-ylacetyl]amino]acetic acid has a molecular weight of 314.36 g/mol, XLogP of 1.51, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-2-ylacetyl]amino]acetic acid is sourced from PubChem (CID 67926397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).