(2S,5S)-5-amino-2-[(4-fluorophenyl)methyl]-4-oxohexanoic acid;(2R,5S)-5-amino-2-[(4-fluorophenyl)methyl]-4-oxohexanoic acid

C26H32F2N2O6 — CID 161210604

IUPAC(2S,5S)-5-amino-2-[(4-fluorophenyl)methyl]-4-oxohexanoic acid;(2R,5S)-5-amino-2-[(4-fluorophenyl)methyl]-4-oxohexanoic acid
SMILESC[C@H](N)C(=O)C[C@@H](Cc1ccc(F)cc1)C(=O)O.C[C@H](N)C(=O)C[C@H](Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/2C13H16FNO3/c2*1-8(15)12(16)7-10(13(17)18)6-9-2-4-11(14)5-3-9/h2*2-5,8,10H,6-7,15H2,1H3,(H,17,18)/t8-,10+;8-,10-/m00/s1
InChIKeyUWEISUDMONZDGH-AVKXBQIOSA-N
MW506.55 g/mol
LogP2.75
Rot. Bonds12

About (2S,5S)-5-amino-2-[(4-fluorophenyl)methyl]-4-oxohexanoic acid;(2R,5S)-5-amino-2-[(4-fluorophenyl)methyl]-4-oxohexanoic acid

(2S,5S)-5-amino-2-[(4-fluorophenyl)methyl]-4-oxohexanoic acid;(2R,5S)-5-amino-2-[(4-fluorophenyl)methyl]-4-oxohexanoic acid (PubChem CID 161210604) has the molecular formula C26H32F2N2O6 and a molecular weight of 506.55 g/mol. Its IUPAC name is (2S,5S)-5-amino-2-[(4-fluorophenyl)methyl]-4-oxohexanoic acid;(2R,5S)-5-amino-2-[(4-fluorophenyl)methyl]-4-oxohexanoic acid.

Molecular Properties

Compound Name(2S,5S)-5-amino-2-[(4-fluorophenyl)methyl]-4-oxohexanoic acid;(2R,5S)-5-amino-2-[(4-fluorophenyl)methyl]-4-oxohexanoic acid
PubChem CID161210604
Molecular FormulaC26H32F2N2O6
Molecular Weight506.55 g/mol
Exact Mass506.22
IUPAC Name(2S,5S)-5-amino-2-[(4-fluorophenyl)methyl]-4-oxohexanoic acid;(2R,5S)-5-amino-2-[(4-fluorophenyl)methyl]-4-oxohexanoic acid
SMILESC[C@H](N)C(=O)C[C@@H](Cc1ccc(F)cc1)C(=O)O.C[C@H](N)C(=O)C[C@H](Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/2C13H16FNO3/c2*1-8(15)12(16)7-10(13(17)18)6-9-2-4-11(14)5-3-9/h2*2-5,8,10H,6-7,15H2,1H3,(H,17,18)/t8-,10+;8-,10-/m00/s1
InChIKeyUWEISUDMONZDGH-AVKXBQIOSA-N
XLogP2.75
TPSA160.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.55
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-5-amino-2-[(4-fluorophenyl)methyl]-6-methyl-4-oxoheptanoic acid
CID 142046226
2-[(4-fluorophenyl)methyl]-3-hydroxypropanoic acid
CID 54270409
(2S)-2-amino-3-(4-fluorophenyl)propanoic acid
CID 716312
2-[(4-fluorophenyl)methyl]-3-(4-iodophenyl)propanoic acid
CID 65477236
2-[(4-fluorophenyl)methyl]-4-hydroxybutanoic acid
CID 79418299
(2R,5S)-5-amino-2-benzyl-7-methyl-4-oxooctanoic acid
CID 67477139
(5S)-2-benzyl-5-hydroxy-4-oxohexanoic acid
CID 176961805
(2S,5R)-2-benzyl-5-methyl-4-oxo-6-phenylhexanoic acid
CID 71031571
2-[(4-bromophenyl)methyl]-5-ethyl-4-oxoheptanoic acid
CID 74223550
2-[(4-fluorophenyl)methyl]-4-(3-methylbutoxy)butanoic acid
CID 61484221
(2S,5S,6S)-5-amino-2-benzyl-6-methyl-4-oxooctanoic acid
CID 10401284
(2R,4S,5S)-5-amino-2-benzyl-6-(4-fluorophenyl)-4-hydroxyhexanoic acid
CID 22874192

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-amino-2-[(4-fluorophenyl)methyl]-4-oxohexanoic acid;(2R,5S)-5-amino-2-[(4-fluorophenyl)methyl]-4-oxohexanoic acid?
The IUPAC name of (2S,5S)-5-amino-2-[(4-fluorophenyl)methyl]-4-oxohexanoic acid;(2R,5S)-5-amino-2-[(4-fluorophenyl)methyl]-4-oxohexanoic acid (CID 161210604) is (2S,5S)-5-amino-2-[(4-fluorophenyl)methyl]-4-oxohexanoic acid;(2R,5S)-5-amino-2-[(4-fluorophenyl)methyl]-4-oxohexanoic acid.
What is the SMILES notation for (2S,5S)-5-amino-2-[(4-fluorophenyl)methyl]-4-oxohexanoic acid;(2R,5S)-5-amino-2-[(4-fluorophenyl)methyl]-4-oxohexanoic acid?
The canonical SMILES for (2S,5S)-5-amino-2-[(4-fluorophenyl)methyl]-4-oxohexanoic acid;(2R,5S)-5-amino-2-[(4-fluorophenyl)methyl]-4-oxohexanoic acid is C[C@H](N)C(=O)C[C@@H](Cc1ccc(F)cc1)C(=O)O.C[C@H](N)C(=O)C[C@H](Cc1ccc(F)cc1)C(=O)O.
What is the InChIKey of (2S,5S)-5-amino-2-[(4-fluorophenyl)methyl]-4-oxohexanoic acid;(2R,5S)-5-amino-2-[(4-fluorophenyl)methyl]-4-oxohexanoic acid?
The InChIKey is UWEISUDMONZDGH-AVKXBQIOSA-N. The full InChI is InChI=1S/2C13H16FNO3/c2*1-8(15)12(16)7-10(13(17)18)6-9-2-4-11(14)5-3-9/h2*2-5,8,10H,6-7,15H2,1H3,(H,17,18)/t8-,10+;8-,10-/m00/s1.
What are the key properties of (2S,5S)-5-amino-2-[(4-fluorophenyl)methyl]-4-oxohexanoic acid;(2R,5S)-5-amino-2-[(4-fluorophenyl)methyl]-4-oxohexanoic acid?
(2S,5S)-5-amino-2-[(4-fluorophenyl)methyl]-4-oxohexanoic acid;(2R,5S)-5-amino-2-[(4-fluorophenyl)methyl]-4-oxohexanoic acid has a molecular weight of 506.55 g/mol, XLogP of 2.75, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-amino-2-[(4-fluorophenyl)methyl]-4-oxohexanoic acid;(2R,5S)-5-amino-2-[(4-fluorophenyl)methyl]-4-oxohexanoic acid is sourced from PubChem (CID 161210604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).