(3R,4R,5S,6S)-6-(hydroxymethyl)-3-methyl-4-[[(1R)-1-phenylethyl]amino]-5-phenylmethoxyoxan-2-one

C22H27NO4 — CID 134971682

IUPAC(3R,4R,5S,6S)-6-(hydroxymethyl)-3-methyl-4-[[(1R)-1-phenylethyl]amino]-5-phenylmethoxyoxan-2-one
SMILESC[C@@H](N[C@H]1[C@H](OCc2ccccc2)[C@H](CO)OC(=O)[C@@H]1C)c1ccccc1
InChIInChI=1S/C22H27NO4/c1-15-20(23-16(2)18-11-7-4-8-12-18)21(19(13-24)27-22(15)25)26-14-17-9-5-3-6-10-17/h3-12,15-16,19-21,23-24H,13-14H2,1-2H3/t15-,16-,19+,20-,21-/m1/s1
InChIKeyAMAOKVYMRFVPRK-XJGBBZTQSA-N
MW369.46 g/mol
LogP2.85
Rot. Bonds7

About (3R,4R,5S,6S)-6-(hydroxymethyl)-3-methyl-4-[[(1R)-1-phenylethyl]amino]-5-phenylmethoxyoxan-2-one

(3R,4R,5S,6S)-6-(hydroxymethyl)-3-methyl-4-[[(1R)-1-phenylethyl]amino]-5-phenylmethoxyoxan-2-one (PubChem CID 134971682) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is (3R,4R,5S,6S)-6-(hydroxymethyl)-3-methyl-4-[[(1R)-1-phenylethyl]amino]-5-phenylmethoxyoxan-2-one.

Molecular Properties

Compound Name(3R,4R,5S,6S)-6-(hydroxymethyl)-3-methyl-4-[[(1R)-1-phenylethyl]amino]-5-phenylmethoxyoxan-2-one
PubChem CID134971682
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name(3R,4R,5S,6S)-6-(hydroxymethyl)-3-methyl-4-[[(1R)-1-phenylethyl]amino]-5-phenylmethoxyoxan-2-one
SMILESC[C@@H](N[C@H]1[C@H](OCc2ccccc2)[C@H](CO)OC(=O)[C@@H]1C)c1ccccc1
InChIInChI=1S/C22H27NO4/c1-15-20(23-16(2)18-11-7-4-8-12-18)21(19(13-24)27-22(15)25)26-14-17-9-5-3-6-10-17/h3-12,15-16,19-21,23-24H,13-14H2,1-2H3/t15-,16-,19+,20-,21-/m1/s1
InChIKeyAMAOKVYMRFVPRK-XJGBBZTQSA-N
XLogP2.85
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R,4R,5S,6S)-6-(hydroxymethyl)-3-methyl-4-[[(1R)-1-phenylethyl]amino]-5-phenylmethoxyoxan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3S)-2-[(1R,2R)-1-benzamido-2-hydroxy-2-phenylethyl]-6-oxo-2,3-dihydropyran-3-yl] acetate
CID 56680354
(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-phenylmethoxypropanoic acid
CID 10317123
(+)-(2S,3R)-methyl 3-(benzyloxycarbonylamino)-2-hydroxy-3-phenylpropanoate
CID 15837581
(2R,3S)-N-carbobenzyloxy-beta-phenyl isoserine methyl ester
CID 22865499
(2S,3S,4S)-3,4,5-Tris(benzyloxy)-2-(((R)-1-phenylethyl)amino)pentanoic acid
CID 72707773
4,4,4-Trifluoro-3-(1-phenylethylamino)-2-phenylmethoxybutanoic acid
CID 91023968
(2S,3S,4R,5S)-5-methyl-4-[[(1R)-1-phenylethyl]amino]-3-phenylmethoxyheptane-1,2-diol
CID 11845354
(2S,3R,4S)-4-methyl-3-[[(1R)-1-phenylethyl]amino]-2-phenylmethoxyhexanoic acid
CID 11845355
methyl (2R,3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-3-[[(1R)-1-phenylethyl]amino]-4-phenylmethoxybutanoate
CID 101412913
(3R,4R,5S,6S)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[[(1R)-1-phenylethyl]amino]oxan-2-one
CID 134855416
ethyl 2-[(3R,5R,6S)-2-oxo-5,6-diphenylmorpholin-3-yl]acetate
CID 134870615
(2S,3S,4R,5S)-5-methyl-4-[[(1R)-1-phenylethyl]amino]-3-phenylmethoxyhept-6-ene-1,2-diol
CID 134971213

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S,6S)-6-(hydroxymethyl)-3-methyl-4-[[(1R)-1-phenylethyl]amino]-5-phenylmethoxyoxan-2-one?
The IUPAC name of (3R,4R,5S,6S)-6-(hydroxymethyl)-3-methyl-4-[[(1R)-1-phenylethyl]amino]-5-phenylmethoxyoxan-2-one (CID 134971682) is (3R,4R,5S,6S)-6-(hydroxymethyl)-3-methyl-4-[[(1R)-1-phenylethyl]amino]-5-phenylmethoxyoxan-2-one.
What is the SMILES notation for (3R,4R,5S,6S)-6-(hydroxymethyl)-3-methyl-4-[[(1R)-1-phenylethyl]amino]-5-phenylmethoxyoxan-2-one?
The canonical SMILES for (3R,4R,5S,6S)-6-(hydroxymethyl)-3-methyl-4-[[(1R)-1-phenylethyl]amino]-5-phenylmethoxyoxan-2-one is C[C@@H](N[C@H]1[C@H](OCc2ccccc2)[C@H](CO)OC(=O)[C@@H]1C)c1ccccc1.
What is the InChIKey of (3R,4R,5S,6S)-6-(hydroxymethyl)-3-methyl-4-[[(1R)-1-phenylethyl]amino]-5-phenylmethoxyoxan-2-one?
The InChIKey is AMAOKVYMRFVPRK-XJGBBZTQSA-N. The full InChI is InChI=1S/C22H27NO4/c1-15-20(23-16(2)18-11-7-4-8-12-18)21(19(13-24)27-22(15)25)26-14-17-9-5-3-6-10-17/h3-12,15-16,19-21,23-24H,13-14H2,1-2H3/t15-,16-,19+,20-,21-/m1/s1.
What are the key properties of (3R,4R,5S,6S)-6-(hydroxymethyl)-3-methyl-4-[[(1R)-1-phenylethyl]amino]-5-phenylmethoxyoxan-2-one?
(3R,4R,5S,6S)-6-(hydroxymethyl)-3-methyl-4-[[(1R)-1-phenylethyl]amino]-5-phenylmethoxyoxan-2-one has a molecular weight of 369.46 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S,6S)-6-(hydroxymethyl)-3-methyl-4-[[(1R)-1-phenylethyl]amino]-5-phenylmethoxyoxan-2-one is sourced from PubChem (CID 134971682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).