2-[[2-[3-[[2,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]-1-carboxyethyl]amino]-4-methylpentanoic acid

C24H25F6NO5 — CID 22143799

IUPAC2-[[2-[3-[[2,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]-1-carboxyethyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(Cc1cccc(OCc2ccc(C(F)(F)F)cc2C(F)(F)F)c1)C(=O)O)C(=O)O
InChIInChI=1S/C24H25F6NO5/c1-13(2)8-19(21(32)33)31-20(22(34)35)10-14-4-3-5-17(9-14)36-12-15-6-7-16(23(25,26)27)11-18(15)24(28,29)30/h3-7,9,11,13,19-20,31H,8,10,12H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyDCZXHYCTGAQWOR-UHFFFAOYSA-N
MW521.45 g/mol
LogP5.39
Rot. Bonds11

About 2-[[2-[3-[[2,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]-1-carboxyethyl]amino]-4-methylpentanoic acid

2-[[2-[3-[[2,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]-1-carboxyethyl]amino]-4-methylpentanoic acid (PubChem CID 22143799) has the molecular formula C24H25F6NO5 and a molecular weight of 521.45 g/mol. Its IUPAC name is 2-[[2-[3-[[2,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]-1-carboxyethyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[3-[[2,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]-1-carboxyethyl]amino]-4-methylpentanoic acid
PubChem CID22143799
Molecular FormulaC24H25F6NO5
Molecular Weight521.45 g/mol
Exact Mass521.16
IUPAC Name2-[[2-[3-[[2,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]-1-carboxyethyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(Cc1cccc(OCc2ccc(C(F)(F)F)cc2C(F)(F)F)c1)C(=O)O)C(=O)O
InChIInChI=1S/C24H25F6NO5/c1-13(2)8-19(21(32)33)31-20(22(34)35)10-14-4-3-5-17(9-14)36-12-15-6-7-16(23(25,26)27)11-18(15)24(28,29)30/h3-7,9,11,13,19-20,31H,8,10,12H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyDCZXHYCTGAQWOR-UHFFFAOYSA-N
XLogP5.39
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.45
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-[[2,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]-1-carboxyethyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-[3-[[2,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]-1-carboxyethyl]amino]-4-methylpentanoic acid (CID 22143799) is 2-[[2-[3-[[2,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]-1-carboxyethyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[3-[[2,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]-1-carboxyethyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-[3-[[2,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]-1-carboxyethyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(Cc1cccc(OCc2ccc(C(F)(F)F)cc2C(F)(F)F)c1)C(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[3-[[2,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]-1-carboxyethyl]amino]-4-methylpentanoic acid?
The InChIKey is DCZXHYCTGAQWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F6NO5/c1-13(2)8-19(21(32)33)31-20(22(34)35)10-14-4-3-5-17(9-14)36-12-15-6-7-16(23(25,26)27)11-18(15)24(28,29)30/h3-7,9,11,13,19-20,31H,8,10,12H2,1-2H3,(H,32,33)(H,34,35).
What are the key properties of 2-[[2-[3-[[2,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]-1-carboxyethyl]amino]-4-methylpentanoic acid?
2-[[2-[3-[[2,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]-1-carboxyethyl]amino]-4-methylpentanoic acid has a molecular weight of 521.45 g/mol, XLogP of 5.39, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-[[2,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]-1-carboxyethyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 22143799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).