3-[4-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]propanoic acid

C22H27NO4 — CID 123194138

IUPAC3-[4-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]propanoic acid
SMILESCC(NC(=O)OC(C)(C)C)c1cccc(-c2ccc(CCC(=O)O)cc2)c1
InChIInChI=1S/C22H27NO4/c1-15(23-21(26)27-22(2,3)4)18-6-5-7-19(14-18)17-11-8-16(9-12-17)10-13-20(24)25/h5-9,11-12,14-15H,10,13H2,1-4H3,(H,23,26)(H,24,25)
InChIKeyPOQJJEBYGODNOR-UHFFFAOYSA-N
MW369.46 g/mol
LogP4.96
Rot. Bonds6

About 3-[4-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]propanoic acid

3-[4-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]propanoic acid (PubChem CID 123194138) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is 3-[4-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]propanoic acid
PubChem CID123194138
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name3-[4-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]propanoic acid
SMILESCC(NC(=O)OC(C)(C)C)c1cccc(-c2ccc(CCC(=O)O)cc2)c1
InChIInChI=1S/C22H27NO4/c1-15(23-21(26)27-22(2,3)4)18-6-5-7-19(14-18)17-11-8-16(9-12-17)10-13-20(24)25/h5-9,11-12,14-15H,10,13H2,1-4H3,(H,23,26)(H,24,25)
InChIKeyPOQJJEBYGODNOR-UHFFFAOYSA-N
XLogP4.96
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(1R)-1-(3-hydroxyphenyl)ethyl]carbamate
CID 56955758
tert-butyl N-[(1R)-1-phenylethyl]carbamate;ethane
CID 143116605
tert-butyl N-[1-(3-fluorophenyl)ethyl]carbamate
CID 63787966
4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)butanoic acid
CID 123772508
tert-butyl N-[(1R)-1-(3-methoxyphenyl)ethyl]carbamate
CID 56955216
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
tert-butyl N-[1-[4-(2-methylpropyl)phenyl]ethyl]carbamate
CID 10516674
tert-butyl N-[1-(3-acetamidophenyl)ethyl]carbamate
CID 63788679
methyl 3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 154729915
benzyl N-[(2S)-1-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propan-2-yl]carbamate
CID 58748895
tert-butyl N-[(2R)-1-hydroxy-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 71511817
tert-butyl N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 141164867

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]propanoic acid (CID 123194138) is 3-[4-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]propanoic acid is CC(NC(=O)OC(C)(C)C)c1cccc(-c2ccc(CCC(=O)O)cc2)c1.
What is the InChIKey of 3-[4-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]propanoic acid?
The InChIKey is POQJJEBYGODNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4/c1-15(23-21(26)27-22(2,3)4)18-6-5-7-19(14-18)17-11-8-16(9-12-17)10-13-20(24)25/h5-9,11-12,14-15H,10,13H2,1-4H3,(H,23,26)(H,24,25).
What are the key properties of 3-[4-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]propanoic acid?
3-[4-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]propanoic acid has a molecular weight of 369.46 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 123194138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).