(2S,4R)-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]-5-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]pentanoic acid

C16H16F6N2O4 — CID 88973356

IUPAC(2S,4R)-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]-5-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]pentanoic acid
SMILESC[C@@H](C[C@H](Cc1ccc(NC(=O)C(F)(F)F)cc1)NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C16H16F6N2O4/c1-8(12(25)26)6-11(24-14(28)16(20,21)22)7-9-2-4-10(5-3-9)23-13(27)15(17,18)19/h2-5,8,11H,6-7H2,1H3,(H,23,27)(H,24,28)(H,25,26)/t8-,11+/m0/s1
InChIKeyIGHKIWGANMMOEF-GZMMTYOYSA-N
MW414.30 g/mol
LogP2.89
Rot. Bonds7

About (2S,4R)-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]-5-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]pentanoic acid

(2S,4R)-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]-5-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]pentanoic acid (PubChem CID 88973356) has the molecular formula C16H16F6N2O4 and a molecular weight of 414.30 g/mol. Its IUPAC name is (2S,4R)-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]-5-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]pentanoic acid.

Molecular Properties

Compound Name(2S,4R)-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]-5-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]pentanoic acid
PubChem CID88973356
Molecular FormulaC16H16F6N2O4
Molecular Weight414.30 g/mol
Exact Mass414.10
IUPAC Name(2S,4R)-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]-5-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]pentanoic acid
SMILESC[C@@H](C[C@H](Cc1ccc(NC(=O)C(F)(F)F)cc1)NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C16H16F6N2O4/c1-8(12(25)26)6-11(24-14(28)16(20,21)22)7-9-2-4-10(5-3-9)23-13(27)15(17,18)19/h2-5,8,11H,6-7H2,1H3,(H,23,27)(H,24,28)(H,25,26)/t8-,11+/m0/s1
InChIKeyIGHKIWGANMMOEF-GZMMTYOYSA-N
XLogP2.89
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.30
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]-5-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]pentanoic acid?
The IUPAC name of (2S,4R)-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]-5-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]pentanoic acid (CID 88973356) is (2S,4R)-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]-5-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]pentanoic acid.
What is the SMILES notation for (2S,4R)-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]-5-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]pentanoic acid?
The canonical SMILES for (2S,4R)-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]-5-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]pentanoic acid is C[C@@H](C[C@H](Cc1ccc(NC(=O)C(F)(F)F)cc1)NC(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of (2S,4R)-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]-5-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]pentanoic acid?
The InChIKey is IGHKIWGANMMOEF-GZMMTYOYSA-N. The full InChI is InChI=1S/C16H16F6N2O4/c1-8(12(25)26)6-11(24-14(28)16(20,21)22)7-9-2-4-10(5-3-9)23-13(27)15(17,18)19/h2-5,8,11H,6-7H2,1H3,(H,23,27)(H,24,28)(H,25,26)/t8-,11+/m0/s1.
What are the key properties of (2S,4R)-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]-5-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]pentanoic acid?
(2S,4R)-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]-5-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]pentanoic acid has a molecular weight of 414.30 g/mol, XLogP of 2.89, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]-5-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]pentanoic acid is sourced from PubChem (CID 88973356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).