(4S,5R,6S)-4-[benzyl-[(1R)-1-phenylethyl]amino]-5-hydroxy-6-methyloxan-2-one

C21H25NO3 — CID 53253636

IUPAC(4S,5R,6S)-4-[benzyl-[(1R)-1-phenylethyl]amino]-5-hydroxy-6-methyloxan-2-one
SMILESC[C@@H]1OC(=O)C[C@H](N(Cc2ccccc2)[C@H](C)c2ccccc2)[C@H]1O
InChIInChI=1S/C21H25NO3/c1-15(18-11-7-4-8-12-18)22(14-17-9-5-3-6-10-17)19-13-20(23)25-16(2)21(19)24/h3-12,15-16,19,21,24H,13-14H2,1-2H3/t15-,16+,19+,21+/m1/s1
InChIKeyIHYIGAJDMHZUNA-DFPKUZHUSA-N
MW339.44 g/mol
LogP3.31
Rot. Bonds5

About (4S,5R,6S)-4-[benzyl-[(1R)-1-phenylethyl]amino]-5-hydroxy-6-methyloxan-2-one

(4S,5R,6S)-4-[benzyl-[(1R)-1-phenylethyl]amino]-5-hydroxy-6-methyloxan-2-one (PubChem CID 53253636) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is (4S,5R,6S)-4-[benzyl-[(1R)-1-phenylethyl]amino]-5-hydroxy-6-methyloxan-2-one.

Molecular Properties

Compound Name(4S,5R,6S)-4-[benzyl-[(1R)-1-phenylethyl]amino]-5-hydroxy-6-methyloxan-2-one
PubChem CID53253636
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name(4S,5R,6S)-4-[benzyl-[(1R)-1-phenylethyl]amino]-5-hydroxy-6-methyloxan-2-one
SMILESC[C@@H]1OC(=O)C[C@H](N(Cc2ccccc2)[C@H](C)c2ccccc2)[C@H]1O
InChIInChI=1S/C21H25NO3/c1-15(18-11-7-4-8-12-18)22(14-17-9-5-3-6-10-17)19-13-20(23)25-16(2)21(19)24/h3-12,15-16,19,21,24H,13-14H2,1-2H3/t15-,16+,19+,21+/m1/s1
InChIKeyIHYIGAJDMHZUNA-DFPKUZHUSA-N
XLogP3.31
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4S,5R,6S)-4-[benzyl-[(1R)-1-phenylethyl]amino]-5-hydroxy-6-methyloxan-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-{Benzyl[(4-fluorophenyl)methyl]amino}-2-hydroxypropyl butanoate
CID 46007649
methyl (2R*,4S*)-4-hydroxy-1-[2-(phenylethynyl)benzyl]piperidine-2-carboxylate
CID 133126151
(2S,3S)-3-(dibenzylamino)-4-(2-fluorophenyl)-2-hydroxybutanoic acid
CID 139813680
(2S,3S)-3-(Benzyl((S)-1-phenylethyl)amino)-6,6-difluoro-2-hydroxyheptanoic acid
CID 168976182
tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-6,6-difluoro-2-hydroxyheptanoate
CID 168976236
3-[Benzyl(1-phenylethyl)amino]-6,6-difluoro-2-hydroxyheptanoic acid
CID 169753886
1,1-Dimethylethyl (2R,3R)-2-hydroxy-3-[[(1R)-1-phenylethyl](phenylmethyl)amino]butanoate
CID 9999176
tert-butyl (3S,4R,5R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4,5-dihydroxyhexanoate
CID 10573788
(4S,5R,6S)-4-[benzyl-[(1R)-1-phenylethyl]amino]-5-iodo-6-methyloxan-2-one
CID 10718330
tert-butyl (2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-hydroxy-3-phenylpropanoate
CID 11743490
ethyl (2R,3S)-3-(benzylamino)-2-hydroxy-3-phenylpropanoate
CID 15175413
tert-butyl (2R,3R,4S,5S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2,4,5-trihydroxyhexanoate
CID 53305688

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-4-[benzyl-[(1R)-1-phenylethyl]amino]-5-hydroxy-6-methyloxan-2-one?
The IUPAC name of (4S,5R,6S)-4-[benzyl-[(1R)-1-phenylethyl]amino]-5-hydroxy-6-methyloxan-2-one (CID 53253636) is (4S,5R,6S)-4-[benzyl-[(1R)-1-phenylethyl]amino]-5-hydroxy-6-methyloxan-2-one.
What is the SMILES notation for (4S,5R,6S)-4-[benzyl-[(1R)-1-phenylethyl]amino]-5-hydroxy-6-methyloxan-2-one?
The canonical SMILES for (4S,5R,6S)-4-[benzyl-[(1R)-1-phenylethyl]amino]-5-hydroxy-6-methyloxan-2-one is C[C@@H]1OC(=O)C[C@H](N(Cc2ccccc2)[C@H](C)c2ccccc2)[C@H]1O.
What is the InChIKey of (4S,5R,6S)-4-[benzyl-[(1R)-1-phenylethyl]amino]-5-hydroxy-6-methyloxan-2-one?
The InChIKey is IHYIGAJDMHZUNA-DFPKUZHUSA-N. The full InChI is InChI=1S/C21H25NO3/c1-15(18-11-7-4-8-12-18)22(14-17-9-5-3-6-10-17)19-13-20(23)25-16(2)21(19)24/h3-12,15-16,19,21,24H,13-14H2,1-2H3/t15-,16+,19+,21+/m1/s1.
What are the key properties of (4S,5R,6S)-4-[benzyl-[(1R)-1-phenylethyl]amino]-5-hydroxy-6-methyloxan-2-one?
(4S,5R,6S)-4-[benzyl-[(1R)-1-phenylethyl]amino]-5-hydroxy-6-methyloxan-2-one has a molecular weight of 339.44 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6S)-4-[benzyl-[(1R)-1-phenylethyl]amino]-5-hydroxy-6-methyloxan-2-one is sourced from PubChem (CID 53253636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).