3-[3-chloro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid

C18H15ClF3NO4 — CID 155128021

IUPAC3-[3-chloro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC(Cc1ccc(C(F)(F)F)c(Cl)c1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C18H15ClF3NO4/c19-14-8-12(6-7-13(14)18(20,21)22)9-15(16(24)25)23-17(26)27-10-11-4-2-1-3-5-11/h1-8,15H,9-10H2,(H,23,26)(H,24,25)
InChIKeyFJGWBZDXXGICSF-UHFFFAOYSA-N
MW401.77 g/mol
LogP4.28
Rot. Bonds6

About 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid

3-[3-chloro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 155128021) has the molecular formula C18H15ClF3NO4 and a molecular weight of 401.77 g/mol. Its IUPAC name is 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-[3-chloro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID155128021
Molecular FormulaC18H15ClF3NO4
Molecular Weight401.77 g/mol
Exact Mass401.06
IUPAC Name3-[3-chloro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC(Cc1ccc(C(F)(F)F)c(Cl)c1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C18H15ClF3NO4/c19-14-8-12(6-7-13(14)18(20,21)22)9-15(16(24)25)23-17(26)27-10-11-4-2-1-3-5-11/h1-8,15H,9-10H2,(H,23,26)(H,24,25)
InChIKeyFJGWBZDXXGICSF-UHFFFAOYSA-N
XLogP4.28
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.77
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Alanine, 3-(p-chlorophenyl)-N-((phenylmethoxy)carbonyl)-, monosodium salt, DL-
CID 23706602
H-Lys(2-Cl-Z)-OH
CID 2729003
Benzyl 2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]acetate
CID 7980436
benzyl N-[(2S)-3-(3-chlorophenyl)-1-[(3-fluoro-2-oxopropyl)amino]-1-oxopropan-2-yl]carbamate
CID 155550140
2-amino-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoic Acid
CID 3410554
Boc-Lys(2-Cl-Z)-OH
CID 7269331
benzyl N-[(2S)-3-(2-chlorophenyl)-1-[(3-fluoro-2-oxopropyl)amino]-1-oxopropan-2-yl]carbamate
CID 155560895
(S)-2-(((Benzyloxy)carbonyl)amino)-3-(4-chlorophenyl)propanoic acid
CID 3033106
Trans-4-[({[(2-Chlorobenzyl)oxy]carbonyl}amino)methyl]cyclohexanecarboxylic Acid
CID 118988339
Boc-D-Lys(2-Cl-Z)-OH
CID 7269325
(2-Chlorocarbobenzoxy)lysine
CID 18595286
methyl (2R)-3-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 91371005

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid (CID 155128021) is 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid is O=C(NC(Cc1ccc(C(F)(F)F)c(Cl)c1)C(=O)O)OCc1ccccc1.
What is the InChIKey of 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is FJGWBZDXXGICSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3NO4/c19-14-8-12(6-7-13(14)18(20,21)22)9-15(16(24)25)23-17(26)27-10-11-4-2-1-3-5-11/h1-8,15H,9-10H2,(H,23,26)(H,24,25).
What are the key properties of 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid?
3-[3-chloro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 401.77 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 155128021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).