(3R)-3-(phenylmethoxycarbonylamino)-3-[3-(trifluoromethyl)phenyl]propanoic acid

C18H16F3NO4 — CID 93481059

IUPAC(3R)-3-(phenylmethoxycarbonylamino)-3-[3-(trifluoromethyl)phenyl]propanoic acid
SMILESO=C(O)C[C@@H](NC(=O)OCc1ccccc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H16F3NO4/c19-18(20,21)14-8-4-7-13(9-14)15(10-16(23)24)22-17(25)26-11-12-5-2-1-3-6-12/h1-9,15H,10-11H2,(H,22,25)(H,23,24)/t15-/m1/s1
InChIKeyMSDPTEKROJOFGM-OAHLLOKOSA-N
MW367.32 g/mol
LogP4.15
Rot. Bonds6

About (3R)-3-(phenylmethoxycarbonylamino)-3-[3-(trifluoromethyl)phenyl]propanoic acid

(3R)-3-(phenylmethoxycarbonylamino)-3-[3-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 93481059) has the molecular formula C18H16F3NO4 and a molecular weight of 367.32 g/mol. Its IUPAC name is (3R)-3-(phenylmethoxycarbonylamino)-3-[3-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(3R)-3-(phenylmethoxycarbonylamino)-3-[3-(trifluoromethyl)phenyl]propanoic acid
PubChem CID93481059
Molecular FormulaC18H16F3NO4
Molecular Weight367.32 g/mol
Exact Mass367.10
IUPAC Name(3R)-3-(phenylmethoxycarbonylamino)-3-[3-(trifluoromethyl)phenyl]propanoic acid
SMILESO=C(O)C[C@@H](NC(=O)OCc1ccccc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H16F3NO4/c19-18(20,21)14-8-4-7-13(9-14)15(10-16(23)24)22-17(25)26-11-12-5-2-1-3-6-12/h1-9,15H,10-11H2,(H,22,25)(H,23,24)/t15-/m1/s1
InChIKeyMSDPTEKROJOFGM-OAHLLOKOSA-N
XLogP4.15
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.32
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-aminophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 68816230
benzyl N-[3-(trifluoromethyl)phenyl]carbamate
CID 5201332
(3S)-3-(4-bromo-3-methylphenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 104941296
benzyl N-(4-chloro-3-oxo-1-phenylbutyl)carbamate;1,3-dichloropropan-2-one
CID 157156097
methyl (3R)-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 11833969
benzyl N-[(2S,3S)-1,1,1-trifluoro-3-hydroxy-3-phenylpropan-2-yl]carbamate
CID 11782745
(4S)-5-oxo-4-(phenylmethoxycarbonylamino)-5-[3-(trifluoromethyl)anilino]pentanoic acid
CID 146629247
benzyl N-[1-(3-fluorophenyl)-3-hydroxypropyl]carbamate
CID 20758955
benzyl N-[(1S)-1-(3-fluorophenyl)-3-hydroxypropyl]carbamate
CID 59985516
benzyl N-[(1S)-2-amino-1-phenylethyl]carbamate
CID 44607655
benzyl N-[(1R)-2-amino-1-phenylethyl]carbamate
CID 11011061
(3R)-3-(2-hydroxyphenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 93481074

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(phenylmethoxycarbonylamino)-3-[3-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of (3R)-3-(phenylmethoxycarbonylamino)-3-[3-(trifluoromethyl)phenyl]propanoic acid (CID 93481059) is (3R)-3-(phenylmethoxycarbonylamino)-3-[3-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for (3R)-3-(phenylmethoxycarbonylamino)-3-[3-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for (3R)-3-(phenylmethoxycarbonylamino)-3-[3-(trifluoromethyl)phenyl]propanoic acid is O=C(O)C[C@@H](NC(=O)OCc1ccccc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (3R)-3-(phenylmethoxycarbonylamino)-3-[3-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is MSDPTEKROJOFGM-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H16F3NO4/c19-18(20,21)14-8-4-7-13(9-14)15(10-16(23)24)22-17(25)26-11-12-5-2-1-3-6-12/h1-9,15H,10-11H2,(H,22,25)(H,23,24)/t15-/m1/s1.
What are the key properties of (3R)-3-(phenylmethoxycarbonylamino)-3-[3-(trifluoromethyl)phenyl]propanoic acid?
(3R)-3-(phenylmethoxycarbonylamino)-3-[3-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 367.32 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(phenylmethoxycarbonylamino)-3-[3-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 93481059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).