(3R,4S,5S)-5-amino-4-phenylmethoxy-3-(trifluoromethyl)hexanoic acid

C14H18F3NO3 — CID 125426933

IUPAC(3R,4S,5S)-5-amino-4-phenylmethoxy-3-(trifluoromethyl)hexanoic acid
SMILESC[C@H](N)[C@@H](OCc1ccccc1)[C@@H](CC(=O)O)C(F)(F)F
InChIInChI=1S/C14H18F3NO3/c1-9(18)13(11(7-12(19)20)14(15,16)17)21-8-10-5-3-2-4-6-10/h2-6,9,11,13H,7-8,18H2,1H3,(H,19,20)/t9-,11+,13+/m0/s1
InChIKeyPRKMHKBAAOKYPJ-UFGOTCBOSA-N
MW305.30 g/mol
LogP2.57
Rot. Bonds7

About (3R,4S,5S)-5-amino-4-phenylmethoxy-3-(trifluoromethyl)hexanoic acid

(3R,4S,5S)-5-amino-4-phenylmethoxy-3-(trifluoromethyl)hexanoic acid (PubChem CID 125426933) has the molecular formula C14H18F3NO3 and a molecular weight of 305.30 g/mol. Its IUPAC name is (3R,4S,5S)-5-amino-4-phenylmethoxy-3-(trifluoromethyl)hexanoic acid.

Molecular Properties

Compound Name(3R,4S,5S)-5-amino-4-phenylmethoxy-3-(trifluoromethyl)hexanoic acid
PubChem CID125426933
Molecular FormulaC14H18F3NO3
Molecular Weight305.30 g/mol
Exact Mass305.12
IUPAC Name(3R,4S,5S)-5-amino-4-phenylmethoxy-3-(trifluoromethyl)hexanoic acid
SMILESC[C@H](N)[C@@H](OCc1ccccc1)[C@@H](CC(=O)O)C(F)(F)F
InChIInChI=1S/C14H18F3NO3/c1-9(18)13(11(7-12(19)20)14(15,16)17)21-8-10-5-3-2-4-6-10/h2-6,9,11,13H,7-8,18H2,1H3,(H,19,20)/t9-,11+,13+/m0/s1
InChIKeyPRKMHKBAAOKYPJ-UFGOTCBOSA-N
XLogP2.57
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3R)-2-[(1R)-1-aminoethyl]-3-phenylmethoxybutanoic acid
CID 10799879
methyl (2R)-3,3,3-trifluoro-2-phenylmethoxypropanoate
CID 102059602
2-methylpropyl 3,3,3-trifluoro-2-phenylmethoxypropanoate
CID 170096210
[(5R)-5-amino-2-methoxy-3,4-bis(phenylmethoxy)hexyl] acetate
CID 126481237
benzyl 4-amino-3-methylpentanoate
CID 174893438
(3S)-3-phenylmethoxypentanoic acid
CID 57355663
3-hydroxy-4-phenylmethoxyhexanoic acid
CID 70028361
[(2R,4S)-5-acetyloxy-2,4-dimethyl-3-phenylmethoxypentyl] acetate
CID 10853279
(2R,3S,4S,5R)-5-hydroxy-2,3,4-tris(phenylmethoxy)hexanoyl fluoride
CID 90726684
(3R)-5-methyl-3-phenylmethoxycarbonylhexanoic acid
CID 22874407
benzyl N-(1-amino-2,2,2-trifluoroethyl)carbamate
CID 45036579
(2S,3R)-2-(phenylmethoxycarbonylamino)-3-(trifluoromethyl)pentanoic acid
CID 11716716

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-5-amino-4-phenylmethoxy-3-(trifluoromethyl)hexanoic acid?
The IUPAC name of (3R,4S,5S)-5-amino-4-phenylmethoxy-3-(trifluoromethyl)hexanoic acid (CID 125426933) is (3R,4S,5S)-5-amino-4-phenylmethoxy-3-(trifluoromethyl)hexanoic acid.
What is the SMILES notation for (3R,4S,5S)-5-amino-4-phenylmethoxy-3-(trifluoromethyl)hexanoic acid?
The canonical SMILES for (3R,4S,5S)-5-amino-4-phenylmethoxy-3-(trifluoromethyl)hexanoic acid is C[C@H](N)[C@@H](OCc1ccccc1)[C@@H](CC(=O)O)C(F)(F)F.
What is the InChIKey of (3R,4S,5S)-5-amino-4-phenylmethoxy-3-(trifluoromethyl)hexanoic acid?
The InChIKey is PRKMHKBAAOKYPJ-UFGOTCBOSA-N. The full InChI is InChI=1S/C14H18F3NO3/c1-9(18)13(11(7-12(19)20)14(15,16)17)21-8-10-5-3-2-4-6-10/h2-6,9,11,13H,7-8,18H2,1H3,(H,19,20)/t9-,11+,13+/m0/s1.
What are the key properties of (3R,4S,5S)-5-amino-4-phenylmethoxy-3-(trifluoromethyl)hexanoic acid?
(3R,4S,5S)-5-amino-4-phenylmethoxy-3-(trifluoromethyl)hexanoic acid has a molecular weight of 305.30 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-5-amino-4-phenylmethoxy-3-(trifluoromethyl)hexanoic acid is sourced from PubChem (CID 125426933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).