(2S)-2-ethoxy-3-[4-[2-[heptyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-oxoethoxy]phenyl]propanoic acid

C28H36F3NO6 — CID 11249686

IUPAC(2S)-2-ethoxy-3-[4-[2-[heptyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-oxoethoxy]phenyl]propanoic acid
SMILESCCCCCCCN(Cc1ccc(OC(F)(F)F)cc1)C(=O)COc1ccc(C[C@H](OCC)C(=O)O)cc1
InChIInChI=1S/C28H36F3NO6/c1-3-5-6-7-8-17-32(19-22-11-15-24(16-12-22)38-28(29,30)31)26(33)20-37-23-13-9-21(10-14-23)18-25(27(34)35)36-4-2/h9-16,25H,3-8,17-20H2,1-2H3,(H,34,35)/t25-/m0/s1
InChIKeyYTFTWNAGXHCMMV-VWLOTQADSA-N
MW539.59 g/mol
LogP6.00
Rot. Bonds17

About (2S)-2-ethoxy-3-[4-[2-[heptyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-oxoethoxy]phenyl]propanoic acid

(2S)-2-ethoxy-3-[4-[2-[heptyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-oxoethoxy]phenyl]propanoic acid (PubChem CID 11249686) has the molecular formula C28H36F3NO6 and a molecular weight of 539.59 g/mol. Its IUPAC name is (2S)-2-ethoxy-3-[4-[2-[heptyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-oxoethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-ethoxy-3-[4-[2-[heptyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-oxoethoxy]phenyl]propanoic acid
PubChem CID11249686
Molecular FormulaC28H36F3NO6
Molecular Weight539.59 g/mol
Exact Mass539.25
IUPAC Name(2S)-2-ethoxy-3-[4-[2-[heptyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-oxoethoxy]phenyl]propanoic acid
SMILESCCCCCCCN(Cc1ccc(OC(F)(F)F)cc1)C(=O)COc1ccc(C[C@H](OCC)C(=O)O)cc1
InChIInChI=1S/C28H36F3NO6/c1-3-5-6-7-8-17-32(19-22-11-15-24(16-12-22)38-28(29,30)31)26(33)20-37-23-13-9-21(10-14-23)18-25(27(34)35)36-4-2/h9-16,25H,3-8,17-20H2,1-2H3,(H,34,35)/t25-/m0/s1
InChIKeyYTFTWNAGXHCMMV-VWLOTQADSA-N
XLogP6.00
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.59
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethoxy-3-[4-[2-[heptyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-oxoethoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-ethoxy-3-[4-[2-[heptyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-oxoethoxy]phenyl]propanoic acid (CID 11249686) is (2S)-2-ethoxy-3-[4-[2-[heptyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-oxoethoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-ethoxy-3-[4-[2-[heptyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-oxoethoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-ethoxy-3-[4-[2-[heptyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-oxoethoxy]phenyl]propanoic acid is CCCCCCCN(Cc1ccc(OC(F)(F)F)cc1)C(=O)COc1ccc(C[C@H](OCC)C(=O)O)cc1.
What is the InChIKey of (2S)-2-ethoxy-3-[4-[2-[heptyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-oxoethoxy]phenyl]propanoic acid?
The InChIKey is YTFTWNAGXHCMMV-VWLOTQADSA-N. The full InChI is InChI=1S/C28H36F3NO6/c1-3-5-6-7-8-17-32(19-22-11-15-24(16-12-22)38-28(29,30)31)26(33)20-37-23-13-9-21(10-14-23)18-25(27(34)35)36-4-2/h9-16,25H,3-8,17-20H2,1-2H3,(H,34,35)/t25-/m0/s1.
What are the key properties of (2S)-2-ethoxy-3-[4-[2-[heptyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-oxoethoxy]phenyl]propanoic acid?
(2S)-2-ethoxy-3-[4-[2-[heptyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-oxoethoxy]phenyl]propanoic acid has a molecular weight of 539.59 g/mol, XLogP of 6.00, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethoxy-3-[4-[2-[heptyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-oxoethoxy]phenyl]propanoic acid is sourced from PubChem (CID 11249686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).