(2S)-2-amino-6-(1,2-diphenylethoxy)-4-methyl-6-oxohexanoic acid

C21H25NO4 — CID 175380066

IUPAC(2S)-2-amino-6-(1,2-diphenylethoxy)-4-methyl-6-oxohexanoic acid
SMILESCC(CC(=O)OC(Cc1ccccc1)c1ccccc1)C[C@H](N)C(=O)O
InChIInChI=1S/C21H25NO4/c1-15(12-18(22)21(24)25)13-20(23)26-19(17-10-6-3-7-11-17)14-16-8-4-2-5-9-16/h2-11,15,18-19H,12-14,22H2,1H3,(H,24,25)/t15?,18-,19?/m0/s1
InChIKeyDYFSHYVTYOBMOA-OBONGRFPSA-N
MW355.43 g/mol
LogP3.34
Rot. Bonds9

About (2S)-2-amino-6-(1,2-diphenylethoxy)-4-methyl-6-oxohexanoic acid

(2S)-2-amino-6-(1,2-diphenylethoxy)-4-methyl-6-oxohexanoic acid (PubChem CID 175380066) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is (2S)-2-amino-6-(1,2-diphenylethoxy)-4-methyl-6-oxohexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-(1,2-diphenylethoxy)-4-methyl-6-oxohexanoic acid
PubChem CID175380066
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name(2S)-2-amino-6-(1,2-diphenylethoxy)-4-methyl-6-oxohexanoic acid
SMILESCC(CC(=O)OC(Cc1ccccc1)c1ccccc1)C[C@H](N)C(=O)O
InChIInChI=1S/C21H25NO4/c1-15(12-18(22)21(24)25)13-20(23)26-19(17-10-6-3-7-11-17)14-16-8-4-2-5-9-16/h2-11,15,18-19H,12-14,22H2,1H3,(H,24,25)/t15?,18-,19?/m0/s1
InChIKeyDYFSHYVTYOBMOA-OBONGRFPSA-N
XLogP3.34
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2,7-diamino-4-methyl-6-oxo-8-phenyloctanoic acid
CID 67828765
(2S)-2-amino-4-methyl-6-(2-methyl-1-phenylpropan-2-yl)oxy-6-oxohexanoic acid
CID 175380023
2-(1,2-diphenylethoxycarbonyl)-4-methylpentanoic acid
CID 70637765
(2S)-2-amino-4-methyl-6-oxo-6-phenylhexanoic acid
CID 70525182
(2S)-2-amino-3-phenylpropanoic acid;bis((2S)-2-aminopropanoic acid)
CID 67264912
1-phenylethyl (2R)-2-amino-3-phenylpropanoate
CID 104902256
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;ethane
CID 161384193
2-amino-3-phenylpropanoic acid;ethane
CID 91596942
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
2-amino-4-phenylpentanoic acid;hydrochloride
CID 70445326
(2S)-2-amino-3-[(2S)-2-amino-3-phenylpropanoyl]oxypropanoic acid;(2S)-2-amino-4-methylpentanoic acid
CID 67608123
2-aminoacetic acid;2-amino-4-methylpentanoic acid;2-amino-3-phenylpropanoic acid
CID 22323802

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-(1,2-diphenylethoxy)-4-methyl-6-oxohexanoic acid?
The IUPAC name of (2S)-2-amino-6-(1,2-diphenylethoxy)-4-methyl-6-oxohexanoic acid (CID 175380066) is (2S)-2-amino-6-(1,2-diphenylethoxy)-4-methyl-6-oxohexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-(1,2-diphenylethoxy)-4-methyl-6-oxohexanoic acid?
The canonical SMILES for (2S)-2-amino-6-(1,2-diphenylethoxy)-4-methyl-6-oxohexanoic acid is CC(CC(=O)OC(Cc1ccccc1)c1ccccc1)C[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-6-(1,2-diphenylethoxy)-4-methyl-6-oxohexanoic acid?
The InChIKey is DYFSHYVTYOBMOA-OBONGRFPSA-N. The full InChI is InChI=1S/C21H25NO4/c1-15(12-18(22)21(24)25)13-20(23)26-19(17-10-6-3-7-11-17)14-16-8-4-2-5-9-16/h2-11,15,18-19H,12-14,22H2,1H3,(H,24,25)/t15?,18-,19?/m0/s1.
What are the key properties of (2S)-2-amino-6-(1,2-diphenylethoxy)-4-methyl-6-oxohexanoic acid?
(2S)-2-amino-6-(1,2-diphenylethoxy)-4-methyl-6-oxohexanoic acid has a molecular weight of 355.43 g/mol, XLogP of 3.34, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-(1,2-diphenylethoxy)-4-methyl-6-oxohexanoic acid is sourced from PubChem (CID 175380066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).