2-hydroxy-3-[(2R)-2-[[(7S)-6-oxo-7-prop-1-ynyl-5-(trifluoromethyl)-2-azabicyclo[5.1.0]octa-2,4-dien-4-yl]amino]propoxy]propanoic acid

C17H19F3N2O5 — CID 167173351

IUPAC2-hydroxy-3-[(2R)-2-[[(7S)-6-oxo-7-prop-1-ynyl-5-(trifluoromethyl)-2-azabicyclo[5.1.0]octa-2,4-dien-4-yl]amino]propoxy]propanoic acid
SMILESCC#C[C@@]12CC1N=CC(N[C@H](C)COCC(O)C(=O)O)=C(C(F)(F)F)C2=O
InChIInChI=1S/C17H19F3N2O5/c1-3-4-16-5-12(16)21-6-10(13(14(16)24)17(18,19)20)22-9(2)7-27-8-11(23)15(25)26/h6,9,11-12,22-23H,5,7-8H2,1-2H3,(H,25,26)/t9-,11?,12?,16-/m1/s1
InChIKeyNCUSNLOYNCLQEL-ZDAQOXLSSA-N
MW388.34 g/mol
LogP0.68
Rot. Bonds7

About 2-hydroxy-3-[(2R)-2-[[(7S)-6-oxo-7-prop-1-ynyl-5-(trifluoromethyl)-2-azabicyclo[5.1.0]octa-2,4-dien-4-yl]amino]propoxy]propanoic acid

2-hydroxy-3-[(2R)-2-[[(7S)-6-oxo-7-prop-1-ynyl-5-(trifluoromethyl)-2-azabicyclo[5.1.0]octa-2,4-dien-4-yl]amino]propoxy]propanoic acid (PubChem CID 167173351) has the molecular formula C17H19F3N2O5 and a molecular weight of 388.34 g/mol. Its IUPAC name is 2-hydroxy-3-[(2R)-2-[[(7S)-6-oxo-7-prop-1-ynyl-5-(trifluoromethyl)-2-azabicyclo[5.1.0]octa-2,4-dien-4-yl]amino]propoxy]propanoic acid.

Molecular Properties

Compound Name2-hydroxy-3-[(2R)-2-[[(7S)-6-oxo-7-prop-1-ynyl-5-(trifluoromethyl)-2-azabicyclo[5.1.0]octa-2,4-dien-4-yl]amino]propoxy]propanoic acid
PubChem CID167173351
Molecular FormulaC17H19F3N2O5
Molecular Weight388.34 g/mol
Exact Mass388.12
IUPAC Name2-hydroxy-3-[(2R)-2-[[(7S)-6-oxo-7-prop-1-ynyl-5-(trifluoromethyl)-2-azabicyclo[5.1.0]octa-2,4-dien-4-yl]amino]propoxy]propanoic acid
SMILESCC#C[C@@]12CC1N=CC(N[C@H](C)COCC(O)C(=O)O)=C(C(F)(F)F)C2=O
InChIInChI=1S/C17H19F3N2O5/c1-3-4-16-5-12(16)21-6-10(13(14(16)24)17(18,19)20)22-9(2)7-27-8-11(23)15(25)26/h6,9,11-12,22-23H,5,7-8H2,1-2H3,(H,25,26)/t9-,11?,12?,16-/m1/s1
InChIKeyNCUSNLOYNCLQEL-ZDAQOXLSSA-N
XLogP0.68
TPSA108.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.34
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[(2R)-2-[[(7S)-6-oxo-7-prop-1-ynyl-5-(trifluoromethyl)-2-azabicyclo[5.1.0]octa-2,4-dien-4-yl]amino]propoxy]propanoic acid?
The IUPAC name of 2-hydroxy-3-[(2R)-2-[[(7S)-6-oxo-7-prop-1-ynyl-5-(trifluoromethyl)-2-azabicyclo[5.1.0]octa-2,4-dien-4-yl]amino]propoxy]propanoic acid (CID 167173351) is 2-hydroxy-3-[(2R)-2-[[(7S)-6-oxo-7-prop-1-ynyl-5-(trifluoromethyl)-2-azabicyclo[5.1.0]octa-2,4-dien-4-yl]amino]propoxy]propanoic acid.
What is the SMILES notation for 2-hydroxy-3-[(2R)-2-[[(7S)-6-oxo-7-prop-1-ynyl-5-(trifluoromethyl)-2-azabicyclo[5.1.0]octa-2,4-dien-4-yl]amino]propoxy]propanoic acid?
The canonical SMILES for 2-hydroxy-3-[(2R)-2-[[(7S)-6-oxo-7-prop-1-ynyl-5-(trifluoromethyl)-2-azabicyclo[5.1.0]octa-2,4-dien-4-yl]amino]propoxy]propanoic acid is CC#C[C@@]12CC1N=CC(N[C@H](C)COCC(O)C(=O)O)=C(C(F)(F)F)C2=O.
What is the InChIKey of 2-hydroxy-3-[(2R)-2-[[(7S)-6-oxo-7-prop-1-ynyl-5-(trifluoromethyl)-2-azabicyclo[5.1.0]octa-2,4-dien-4-yl]amino]propoxy]propanoic acid?
The InChIKey is NCUSNLOYNCLQEL-ZDAQOXLSSA-N. The full InChI is InChI=1S/C17H19F3N2O5/c1-3-4-16-5-12(16)21-6-10(13(14(16)24)17(18,19)20)22-9(2)7-27-8-11(23)15(25)26/h6,9,11-12,22-23H,5,7-8H2,1-2H3,(H,25,26)/t9-,11?,12?,16-/m1/s1.
What are the key properties of 2-hydroxy-3-[(2R)-2-[[(7S)-6-oxo-7-prop-1-ynyl-5-(trifluoromethyl)-2-azabicyclo[5.1.0]octa-2,4-dien-4-yl]amino]propoxy]propanoic acid?
2-hydroxy-3-[(2R)-2-[[(7S)-6-oxo-7-prop-1-ynyl-5-(trifluoromethyl)-2-azabicyclo[5.1.0]octa-2,4-dien-4-yl]amino]propoxy]propanoic acid has a molecular weight of 388.34 g/mol, XLogP of 0.68, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[(2R)-2-[[(7S)-6-oxo-7-prop-1-ynyl-5-(trifluoromethyl)-2-azabicyclo[5.1.0]octa-2,4-dien-4-yl]amino]propoxy]propanoic acid is sourced from PubChem (CID 167173351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).