2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetic acid

C13H17NO4 — CID 571805

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetic acid
SMILESCC(C)(C)OC(=O)NC(C(=O)O)c1ccccc1
InChIInChI=1S/C13H17NO4/c1-13(2,3)18-12(17)14-10(11(15)16)9-7-5-4-6-8-9/h4-8,10H,1-3H3,(H,14,17)(H,15,16)
InChIKeyHOBFSNNENNQQIU-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.34
Rot. Bonds3

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetic acid

2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetic acid (PubChem CID 571805) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetic acid
PubChem CID571805
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetic acid
SMILESCC(C)(C)OC(=O)NC(C(=O)O)c1ccccc1
InChIInChI=1S/C13H17NO4/c1-13(2,3)18-12(17)14-10(11(15)16)9-7-5-4-6-8-9/h4-8,10H,1-3H3,(H,14,17)(H,15,16)
InChIKeyHOBFSNNENNQQIU-UHFFFAOYSA-N
XLogP2.34
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetic acid (CID 571805) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetic acid is CC(C)(C)OC(=O)NC(C(=O)O)c1ccccc1.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetic acid?
The InChIKey is HOBFSNNENNQQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-13(2,3)18-12(17)14-10(11(15)16)9-7-5-4-6-8-9/h4-8,10H,1-3H3,(H,14,17)(H,15,16).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetic acid?
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetic acid has a molecular weight of 251.28 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetic acid is sourced from PubChem (CID 571805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).