(2S)-3-phenyl-2-[(5,6,7-trifluoro-2,3-dihydro-1H-inden-1-yl)amino]propanoic acid

C18H16F3NO2 — CID 122037495

IUPAC(2S)-3-phenyl-2-[(5,6,7-trifluoro-2,3-dihydro-1H-inden-1-yl)amino]propanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)NC1CCc2cc(F)c(F)c(F)c21
InChIInChI=1S/C18H16F3NO2/c19-12-9-11-6-7-13(15(11)17(21)16(12)20)22-14(18(23)24)8-10-4-2-1-3-5-10/h1-5,9,13-14,22H,6-8H2,(H,23,24)/t13?,14-/m0/s1
InChIKeyAZDURYWGJNSDFZ-KZUDCZAMSA-N
MW335.32 g/mol
LogP3.38
Rot. Bonds5

About (2S)-3-phenyl-2-[(5,6,7-trifluoro-2,3-dihydro-1H-inden-1-yl)amino]propanoic acid

(2S)-3-phenyl-2-[(5,6,7-trifluoro-2,3-dihydro-1H-inden-1-yl)amino]propanoic acid (PubChem CID 122037495) has the molecular formula C18H16F3NO2 and a molecular weight of 335.32 g/mol. Its IUPAC name is (2S)-3-phenyl-2-[(5,6,7-trifluoro-2,3-dihydro-1H-inden-1-yl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-phenyl-2-[(5,6,7-trifluoro-2,3-dihydro-1H-inden-1-yl)amino]propanoic acid
PubChem CID122037495
Molecular FormulaC18H16F3NO2
Molecular Weight335.32 g/mol
Exact Mass335.11
IUPAC Name(2S)-3-phenyl-2-[(5,6,7-trifluoro-2,3-dihydro-1H-inden-1-yl)amino]propanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)NC1CCc2cc(F)c(F)c(F)c21
InChIInChI=1S/C18H16F3NO2/c19-12-9-11-6-7-13(15(11)17(21)16(12)20)22-14(18(23)24)8-10-4-2-1-3-5-10/h1-5,9,13-14,22H,6-8H2,(H,23,24)/t13?,14-/m0/s1
InChIKeyAZDURYWGJNSDFZ-KZUDCZAMSA-N
XLogP3.38
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenyl-2-[(5,6,7-trifluoro-2,3-dihydro-1H-inden-1-yl)amino]propanoic acid?
The IUPAC name of (2S)-3-phenyl-2-[(5,6,7-trifluoro-2,3-dihydro-1H-inden-1-yl)amino]propanoic acid (CID 122037495) is (2S)-3-phenyl-2-[(5,6,7-trifluoro-2,3-dihydro-1H-inden-1-yl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-phenyl-2-[(5,6,7-trifluoro-2,3-dihydro-1H-inden-1-yl)amino]propanoic acid?
The canonical SMILES for (2S)-3-phenyl-2-[(5,6,7-trifluoro-2,3-dihydro-1H-inden-1-yl)amino]propanoic acid is O=C(O)[C@H](Cc1ccccc1)NC1CCc2cc(F)c(F)c(F)c21.
What is the InChIKey of (2S)-3-phenyl-2-[(5,6,7-trifluoro-2,3-dihydro-1H-inden-1-yl)amino]propanoic acid?
The InChIKey is AZDURYWGJNSDFZ-KZUDCZAMSA-N. The full InChI is InChI=1S/C18H16F3NO2/c19-12-9-11-6-7-13(15(11)17(21)16(12)20)22-14(18(23)24)8-10-4-2-1-3-5-10/h1-5,9,13-14,22H,6-8H2,(H,23,24)/t13?,14-/m0/s1.
What are the key properties of (2S)-3-phenyl-2-[(5,6,7-trifluoro-2,3-dihydro-1H-inden-1-yl)amino]propanoic acid?
(2S)-3-phenyl-2-[(5,6,7-trifluoro-2,3-dihydro-1H-inden-1-yl)amino]propanoic acid has a molecular weight of 335.32 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenyl-2-[(5,6,7-trifluoro-2,3-dihydro-1H-inden-1-yl)amino]propanoic acid is sourced from PubChem (CID 122037495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).