(2R,4S,5S)-5-amino-2-benzyl-6-(4-fluorophenyl)-4-hydroxyhexanoic acid

C19H22FNO3 — CID 22874192

IUPAC(2R,4S,5S)-5-amino-2-benzyl-6-(4-fluorophenyl)-4-hydroxyhexanoic acid
SMILESN[C@@H](Cc1ccc(F)cc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H22FNO3/c20-16-8-6-14(7-9-16)11-17(21)18(22)12-15(19(23)24)10-13-4-2-1-3-5-13/h1-9,15,17-18,22H,10-12,21H2,(H,23,24)/t15-,17+,18+/m1/s1
InChIKeyWDQKOEBPSIAVHT-NJAFHUGGSA-N
MW331.39 g/mol
LogP2.39
Rot. Bonds8

About (2R,4S,5S)-5-amino-2-benzyl-6-(4-fluorophenyl)-4-hydroxyhexanoic acid

(2R,4S,5S)-5-amino-2-benzyl-6-(4-fluorophenyl)-4-hydroxyhexanoic acid (PubChem CID 22874192) has the molecular formula C19H22FNO3 and a molecular weight of 331.39 g/mol. Its IUPAC name is (2R,4S,5S)-5-amino-2-benzyl-6-(4-fluorophenyl)-4-hydroxyhexanoic acid.

Molecular Properties

Compound Name(2R,4S,5S)-5-amino-2-benzyl-6-(4-fluorophenyl)-4-hydroxyhexanoic acid
PubChem CID22874192
Molecular FormulaC19H22FNO3
Molecular Weight331.39 g/mol
Exact Mass331.16
IUPAC Name(2R,4S,5S)-5-amino-2-benzyl-6-(4-fluorophenyl)-4-hydroxyhexanoic acid
SMILESN[C@@H](Cc1ccc(F)cc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H22FNO3/c20-16-8-6-14(7-9-16)11-17(21)18(22)12-15(19(23)24)10-13-4-2-1-3-5-13/h1-9,15,17-18,22H,10-12,21H2,(H,23,24)/t15-,17+,18+/m1/s1
InChIKeyWDQKOEBPSIAVHT-NJAFHUGGSA-N
XLogP2.39
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,4S,5S)-5-amino-4-hydroxy-6-(4-phenylmethoxyphenyl)-2-[(4-phenylmethoxyphenyl)methyl]hexanoic acid
CID 22874222
(2R,4S,5S)-5-amino-4-hydroxy-6-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methyl]hexanoic acid
CID 22874196
(2S,3S,5R)-2,5-diamino-1,6-diphenylhexan-3-ol
CID 22885973
2-[(4-fluorophenyl)methyl]-3-hydroxypropanoic acid
CID 54270409
(4S,5S)-5-amino-4-hydroxy-2-(hydroxymethyl)-N-methyl-6-phenylhexanamide
CID 57148272
2-[(4-fluorophenyl)methyl]propanedioic acid
CID 15120643
(2S)-2-amino-3-(4-fluorophenyl)propanoic acid
CID 716312
[(2S)-2-amino-3-(4-fluorophenyl)propanoyl] (2S)-2-amino-3-phenylpropanoate
CID 57161238
[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl] carbamate
CID 69257317
(2S,5S)-5-amino-2-[(4-fluorophenyl)methyl]-4-oxohexanoic acid;(2R,5S)-5-amino-2-[(4-fluorophenyl)methyl]-4-oxohexanoic acid
CID 161210604
2-[(4-fluorophenyl)methyl]-3-(4-iodophenyl)propanoic acid
CID 65477236
2-[(4-fluorophenyl)methyl]-4-hydroxybutanoic acid
CID 79418299

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-5-amino-2-benzyl-6-(4-fluorophenyl)-4-hydroxyhexanoic acid?
The IUPAC name of (2R,4S,5S)-5-amino-2-benzyl-6-(4-fluorophenyl)-4-hydroxyhexanoic acid (CID 22874192) is (2R,4S,5S)-5-amino-2-benzyl-6-(4-fluorophenyl)-4-hydroxyhexanoic acid.
What is the SMILES notation for (2R,4S,5S)-5-amino-2-benzyl-6-(4-fluorophenyl)-4-hydroxyhexanoic acid?
The canonical SMILES for (2R,4S,5S)-5-amino-2-benzyl-6-(4-fluorophenyl)-4-hydroxyhexanoic acid is N[C@@H](Cc1ccc(F)cc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2R,4S,5S)-5-amino-2-benzyl-6-(4-fluorophenyl)-4-hydroxyhexanoic acid?
The InChIKey is WDQKOEBPSIAVHT-NJAFHUGGSA-N. The full InChI is InChI=1S/C19H22FNO3/c20-16-8-6-14(7-9-16)11-17(21)18(22)12-15(19(23)24)10-13-4-2-1-3-5-13/h1-9,15,17-18,22H,10-12,21H2,(H,23,24)/t15-,17+,18+/m1/s1.
What are the key properties of (2R,4S,5S)-5-amino-2-benzyl-6-(4-fluorophenyl)-4-hydroxyhexanoic acid?
(2R,4S,5S)-5-amino-2-benzyl-6-(4-fluorophenyl)-4-hydroxyhexanoic acid has a molecular weight of 331.39 g/mol, XLogP of 2.39, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-5-amino-2-benzyl-6-(4-fluorophenyl)-4-hydroxyhexanoic acid is sourced from PubChem (CID 22874192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).