2-[3-benzoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid

C21H23NO5 — CID 54079814

IUPAC2-[3-benzoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid
SMILESCC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1NC(=O)OC(C)(C)C
InChIInChI=1S/C21H23NO5/c1-13(19(24)25)15-11-8-12-16(18(23)14-9-6-5-7-10-14)17(15)22-20(26)27-21(2,3)4/h5-13H,1-4H3,(H,22,26)(H,24,25)
InChIKeyMMHKREYGUJXORZ-UHFFFAOYSA-N
MW369.42 g/mol
LogP4.45
Rot. Bonds5

About 2-[3-benzoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid

2-[3-benzoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid (PubChem CID 54079814) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is 2-[3-benzoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[3-benzoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid
PubChem CID54079814
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name2-[3-benzoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid
SMILESCC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1NC(=O)OC(C)(C)C
InChIInChI=1S/C21H23NO5/c1-13(19(24)25)15-11-8-12-16(18(23)14-9-6-5-7-10-14)17(15)22-20(26)27-21(2,3)4/h5-13H,1-4H3,(H,22,26)(H,24,25)
InChIKeyMMHKREYGUJXORZ-UHFFFAOYSA-N
XLogP4.45
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-(2-methyl-6-propan-2-ylphenyl)carbamate
CID 65142644
3-(2-benzoylphenyl)butan-2-one
CID 69061840
tert-butyl N-[2-fluoro-6-(2-methylpropanoyl)phenyl]carbamate
CID 11242993
tert-butyl N-[2-(2-oxo-1,2-diphenylethyl)phenyl]carbamate
CID 165343205
tert-butyl N-[3-[[2,6-di(propan-2-yl)phenyl]carbamoyl]phenyl]carbamate
CID 9191948
(2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylanilino]propanoic acid
CID 68802439
methyl 3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 69368154
tert-butyl N-[2-[bromo(hydroxy)methyl]phenyl]carbamate
CID 172603488
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)benzoic acid
CID 15033884
2-[2-(1,4-dimethoxy-1,4-dioxo-3-phenylbut-2-en-2-yl)phenyl]propanoic acid
CID 70399396
(2-methyl-3-propan-2-ylphenyl)-phenylmethanone
CID 123852812
tert-butyl N-[N'-(4-benzoylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 135844973

Frequently Asked Questions

What is the IUPAC name of 2-[3-benzoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid?
The IUPAC name of 2-[3-benzoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid (CID 54079814) is 2-[3-benzoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid.
What is the SMILES notation for 2-[3-benzoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid?
The canonical SMILES for 2-[3-benzoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid is CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1NC(=O)OC(C)(C)C.
What is the InChIKey of 2-[3-benzoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid?
The InChIKey is MMHKREYGUJXORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5/c1-13(19(24)25)15-11-8-12-16(18(23)14-9-6-5-7-10-14)17(15)22-20(26)27-21(2,3)4/h5-13H,1-4H3,(H,22,26)(H,24,25).
What are the key properties of 2-[3-benzoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid?
2-[3-benzoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid has a molecular weight of 369.42 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-benzoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid is sourced from PubChem (CID 54079814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).