2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylbenzoic acid

C18H19NO4 — CID 118990603

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylbenzoic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ccccc2)cc1C(=O)O
InChIInChI=1S/C18H19NO4/c1-18(2,3)23-17(22)19-15-10-9-13(11-14(15)16(20)21)12-7-5-4-6-8-12/h4-11H,1-3H3,(H,19,22)(H,20,21)
InChIKeyQXOWCGXHIWQKBM-UHFFFAOYSA-N
MW313.35 g/mol
LogP4.40
Rot. Bonds3

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylbenzoic acid

2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylbenzoic acid (PubChem CID 118990603) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylbenzoic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylbenzoic acid
PubChem CID118990603
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylbenzoic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ccccc2)cc1C(=O)O
InChIInChI=1S/C18H19NO4/c1-18(2,3)23-17(22)19-15-10-9-13(11-14(15)16(20)21)12-7-5-4-6-8-12/h4-11H,1-3H3,(H,19,22)(H,20,21)
InChIKeyQXOWCGXHIWQKBM-UHFFFAOYSA-N
XLogP4.40
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-acetamido-5-phenylbenzoic acid
CID 70700127
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-nitrobenzoic acid
CID 18405577
2-[3-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-formylbenzoic acid
CID 167111852
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)benzoic acid
CID 23290973
5-phenyl-2-(propanoylamino)benzoic acid
CID 155717934
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoic acid
CID 53218486
2-methoxycarbonyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylpyridine-3-carboxylic acid
CID 174848099
tert-butyl N-(2-acetyl-4-methylphenyl)carbamate
CID 143444258
tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridin-4-ylphenyl]carbamate
CID 58164084
3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylfuran-2-carboxylic acid
CID 16655147
3-fluoro-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 165144923
tert-butyl N-[4-(4-fluorophenyl)-2-(methylamino)phenyl]carbamate
CID 147462087

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylbenzoic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylbenzoic acid (CID 118990603) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylbenzoic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylbenzoic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylbenzoic acid is CC(C)(C)OC(=O)Nc1ccc(-c2ccccc2)cc1C(=O)O.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylbenzoic acid?
The InChIKey is QXOWCGXHIWQKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-18(2,3)23-17(22)19-15-10-9-13(11-14(15)16(20)21)12-7-5-4-6-8-12/h4-11H,1-3H3,(H,19,22)(H,20,21).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylbenzoic acid?
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylbenzoic acid has a molecular weight of 313.35 g/mol, XLogP of 4.40, 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]-5-phenylbenzoic acid is sourced from PubChem (CID 118990603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).