3-[methyl-[(1S)-5-[(E)-C-methyl-N-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2,3-dihydro-1H-inden-1-yl]amino]propanoic acid

C26H31F3N2O4 — CID 169061113

IUPAC3-[methyl-[(1S)-5-[(E)-C-methyl-N-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2,3-dihydro-1H-inden-1-yl]amino]propanoic acid
SMILESC/C(=N\OCc1ccc(OC(C)C)c(C(F)(F)F)c1)c1ccc2c(c1)CC[C@@H]2N(C)CCC(=O)O
InChIInChI=1S/C26H31F3N2O4/c1-16(2)35-24-10-5-18(13-22(24)26(27,28)29)15-34-30-17(3)19-6-8-21-20(14-19)7-9-23(21)31(4)12-11-25(32)33/h5-6,8,10,13-14,16,23H,7,9,11-12,15H2,1-4H3,(H,32,33)/b30-17+/t23-/m0/s1
InChIKeyCDXRDTDZJMMPNB-UPSBPNDASA-N
MW492.54 g/mol
LogP5.83
Rot. Bonds10

About 3-[methyl-[(1S)-5-[(E)-C-methyl-N-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2,3-dihydro-1H-inden-1-yl]amino]propanoic acid

3-[methyl-[(1S)-5-[(E)-C-methyl-N-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2,3-dihydro-1H-inden-1-yl]amino]propanoic acid (PubChem CID 169061113) has the molecular formula C26H31F3N2O4 and a molecular weight of 492.54 g/mol. Its IUPAC name is 3-[methyl-[(1S)-5-[(E)-C-methyl-N-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2,3-dihydro-1H-inden-1-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[(1S)-5-[(E)-C-methyl-N-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2,3-dihydro-1H-inden-1-yl]amino]propanoic acid
PubChem CID169061113
Molecular FormulaC26H31F3N2O4
Molecular Weight492.54 g/mol
Exact Mass492.22
IUPAC Name3-[methyl-[(1S)-5-[(E)-C-methyl-N-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2,3-dihydro-1H-inden-1-yl]amino]propanoic acid
SMILESC/C(=N\OCc1ccc(OC(C)C)c(C(F)(F)F)c1)c1ccc2c(c1)CC[C@@H]2N(C)CCC(=O)O
InChIInChI=1S/C26H31F3N2O4/c1-16(2)35-24-10-5-18(13-22(24)26(27,28)29)15-34-30-17(3)19-6-8-21-20(14-19)7-9-23(21)31(4)12-11-25(32)33/h5-6,8,10,13-14,16,23H,7,9,11-12,15H2,1-4H3,(H,32,33)/b30-17+/t23-/m0/s1
InChIKeyCDXRDTDZJMMPNB-UPSBPNDASA-N
XLogP5.83
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.54
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[(1S)-5-[(E)-C-methyl-N-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2,3-dihydro-1H-inden-1-yl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[(1S)-5-[(E)-C-methyl-N-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2,3-dihydro-1H-inden-1-yl]amino]propanoic acid (CID 169061113) is 3-[methyl-[(1S)-5-[(E)-C-methyl-N-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2,3-dihydro-1H-inden-1-yl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[(1S)-5-[(E)-C-methyl-N-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2,3-dihydro-1H-inden-1-yl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[(1S)-5-[(E)-C-methyl-N-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2,3-dihydro-1H-inden-1-yl]amino]propanoic acid is C/C(=N\OCc1ccc(OC(C)C)c(C(F)(F)F)c1)c1ccc2c(c1)CC[C@@H]2N(C)CCC(=O)O.
What is the InChIKey of 3-[methyl-[(1S)-5-[(E)-C-methyl-N-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2,3-dihydro-1H-inden-1-yl]amino]propanoic acid?
The InChIKey is CDXRDTDZJMMPNB-UPSBPNDASA-N. The full InChI is InChI=1S/C26H31F3N2O4/c1-16(2)35-24-10-5-18(13-22(24)26(27,28)29)15-34-30-17(3)19-6-8-21-20(14-19)7-9-23(21)31(4)12-11-25(32)33/h5-6,8,10,13-14,16,23H,7,9,11-12,15H2,1-4H3,(H,32,33)/b30-17+/t23-/m0/s1.
What are the key properties of 3-[methyl-[(1S)-5-[(E)-C-methyl-N-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2,3-dihydro-1H-inden-1-yl]amino]propanoic acid?
3-[methyl-[(1S)-5-[(E)-C-methyl-N-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2,3-dihydro-1H-inden-1-yl]amino]propanoic acid has a molecular weight of 492.54 g/mol, XLogP of 5.83, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[(1S)-5-[(E)-C-methyl-N-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2,3-dihydro-1H-inden-1-yl]amino]propanoic acid is sourced from PubChem (CID 169061113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).