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

C15H21NO4 — CID 54271493

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylbutanoic acid
SMILESCCC(NC(=O)OC(C)(C)C)(C(=O)O)c1ccccc1
InChIInChI=1S/C15H21NO4/c1-5-15(12(17)18,11-9-7-6-8-10-11)16-13(19)20-14(2,3)4/h6-10H,5H2,1-4H3,(H,16,19)(H,17,18)
InChIKeyRKLKOGAAGTUGAE-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.90
Rot. Bonds4

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

2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylbutanoic acid (PubChem CID 54271493) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylbutanoic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylbutanoic acid
PubChem CID54271493
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylbutanoic acid
SMILESCCC(NC(=O)OC(C)(C)C)(C(=O)O)c1ccccc1
InChIInChI=1S/C15H21NO4/c1-5-15(12(17)18,11-9-7-6-8-10-11)16-13(19)20-14(2,3)4/h6-10H,5H2,1-4H3,(H,16,19)(H,17,18)
InChIKeyRKLKOGAAGTUGAE-UHFFFAOYSA-N
XLogP2.90
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.90
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-phenylbutanoic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylbutanoic acid (CID 54271493) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylbutanoic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylbutanoic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylbutanoic acid is CCC(NC(=O)OC(C)(C)C)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylbutanoic acid?
The InChIKey is RKLKOGAAGTUGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-5-15(12(17)18,11-9-7-6-8-10-11)16-13(19)20-14(2,3)4/h6-10H,5H2,1-4H3,(H,16,19)(H,17,18).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylbutanoic acid?
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylbutanoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.90, 4 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-phenylbutanoic acid is sourced from PubChem (CID 54271493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).