(2S,3S)-2-azido-3-(4-chlorophenyl)-3-[3-(trifluoromethoxy)phenyl]propanoic acid

C16H11ClF3N3O3 — CID 90046627

IUPAC(2S,3S)-2-azido-3-(4-chlorophenyl)-3-[3-(trifluoromethoxy)phenyl]propanoic acid
SMILES[N-]=[N+]=N[C@H](C(=O)O)[C@@H](c1ccc(Cl)cc1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C16H11ClF3N3O3/c17-11-6-4-9(5-7-11)13(14(15(24)25)22-23-21)10-2-1-3-12(8-10)26-16(18,19)20/h1-8,13-14H,(H,24,25)/t13-,14-/m0/s1
InChIKeyNJTOWXCDGMKWBD-KBPBESRZSA-N
MW385.73 g/mol
LogP5.13
Rot. Bonds6

About (2S,3S)-2-azido-3-(4-chlorophenyl)-3-[3-(trifluoromethoxy)phenyl]propanoic acid

(2S,3S)-2-azido-3-(4-chlorophenyl)-3-[3-(trifluoromethoxy)phenyl]propanoic acid (PubChem CID 90046627) has the molecular formula C16H11ClF3N3O3 and a molecular weight of 385.73 g/mol. Its IUPAC name is (2S,3S)-2-azido-3-(4-chlorophenyl)-3-[3-(trifluoromethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-azido-3-(4-chlorophenyl)-3-[3-(trifluoromethoxy)phenyl]propanoic acid
PubChem CID90046627
Molecular FormulaC16H11ClF3N3O3
Molecular Weight385.73 g/mol
Exact Mass385.04
IUPAC Name(2S,3S)-2-azido-3-(4-chlorophenyl)-3-[3-(trifluoromethoxy)phenyl]propanoic acid
SMILES[N-]=[N+]=N[C@H](C(=O)O)[C@@H](c1ccc(Cl)cc1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C16H11ClF3N3O3/c17-11-6-4-9(5-7-11)13(14(15(24)25)22-23-21)10-2-1-3-12(8-10)26-16(18,19)20/h1-8,13-14H,(H,24,25)/t13-,14-/m0/s1
InChIKeyNJTOWXCDGMKWBD-KBPBESRZSA-N
XLogP5.13
TPSA95.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.73
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(2S,3R)-2-azido-3-(4-chlorophenyl)-3-phenylpropanoic acid
CID 90046539
(2S)-2-azido-3,3-bis(4-chlorophenyl)propanoic acid
CID 86726383
(2R)-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]acetic acid
CID 96874577
(2R)-2-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 175718270
2-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]pentanoic acid
CID 107105212
2-chloro-2-[3-(trifluoromethoxy)phenyl]acetyl chloride
CID 87204041
2-amino-3-hydroxy-3-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 107104802
(2R,3R)-2-azido-3-(4-chlorophenyl)-3-(3,3-difluorocyclobutyl)propanoic acid
CID 118366849
(3-bromo-4-fluorophenyl)-[3-(trifluoromethoxy)phenyl]methanol
CID 63895294
diethyl 2-[3-(trifluoromethoxy)phenyl]propanedioate;2-[3-(trifluoromethoxy)phenyl]propanedioic acid
CID 87554932
(3-bromo-4-chlorophenyl)-[3-(trifluoromethoxy)phenyl]methanol
CID 115566361
2-amino-4-[3-(trifluoromethoxy)phenyl]hexanoic acid
CID 174512632

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-azido-3-(4-chlorophenyl)-3-[3-(trifluoromethoxy)phenyl]propanoic acid?
The IUPAC name of (2S,3S)-2-azido-3-(4-chlorophenyl)-3-[3-(trifluoromethoxy)phenyl]propanoic acid (CID 90046627) is (2S,3S)-2-azido-3-(4-chlorophenyl)-3-[3-(trifluoromethoxy)phenyl]propanoic acid.
What is the SMILES notation for (2S,3S)-2-azido-3-(4-chlorophenyl)-3-[3-(trifluoromethoxy)phenyl]propanoic acid?
The canonical SMILES for (2S,3S)-2-azido-3-(4-chlorophenyl)-3-[3-(trifluoromethoxy)phenyl]propanoic acid is [N-]=[N+]=N[C@H](C(=O)O)[C@@H](c1ccc(Cl)cc1)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of (2S,3S)-2-azido-3-(4-chlorophenyl)-3-[3-(trifluoromethoxy)phenyl]propanoic acid?
The InChIKey is NJTOWXCDGMKWBD-KBPBESRZSA-N. The full InChI is InChI=1S/C16H11ClF3N3O3/c17-11-6-4-9(5-7-11)13(14(15(24)25)22-23-21)10-2-1-3-12(8-10)26-16(18,19)20/h1-8,13-14H,(H,24,25)/t13-,14-/m0/s1.
What are the key properties of (2S,3S)-2-azido-3-(4-chlorophenyl)-3-[3-(trifluoromethoxy)phenyl]propanoic acid?
(2S,3S)-2-azido-3-(4-chlorophenyl)-3-[3-(trifluoromethoxy)phenyl]propanoic acid has a molecular weight of 385.73 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-azido-3-(4-chlorophenyl)-3-[3-(trifluoromethoxy)phenyl]propanoic acid is sourced from PubChem (CID 90046627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).