methyl 3-[(2R,4R,6S)-4-acetamido-6-(3-methoxyphenyl)oxan-2-yl]benzoate

C22H25NO5 — CID 121302337

IUPACmethyl 3-[(2R,4R,6S)-4-acetamido-6-(3-methoxyphenyl)oxan-2-yl]benzoate
SMILESCOC(=O)c1cccc([C@H]2C[C@@H](NC(C)=O)C[C@@H](c3cccc(OC)c3)O2)c1
InChIInChI=1S/C22H25NO5/c1-14(24)23-18-12-20(15-6-4-8-17(10-15)22(25)27-3)28-21(13-18)16-7-5-9-19(11-16)26-2/h4-11,18,20-21H,12-13H2,1-3H3,(H,23,24)/t18-,20-,21+/m1/s1
InChIKeyNTPXHJWSMFKBTL-NRSPTQNISA-N
MW383.44 g/mol
LogP3.58
Rot. Bonds5

About methyl 3-[(2R,4R,6S)-4-acetamido-6-(3-methoxyphenyl)oxan-2-yl]benzoate

methyl 3-[(2R,4R,6S)-4-acetamido-6-(3-methoxyphenyl)oxan-2-yl]benzoate (PubChem CID 121302337) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is methyl 3-[(2R,4R,6S)-4-acetamido-6-(3-methoxyphenyl)oxan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(2R,4R,6S)-4-acetamido-6-(3-methoxyphenyl)oxan-2-yl]benzoate
PubChem CID121302337
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Namemethyl 3-[(2R,4R,6S)-4-acetamido-6-(3-methoxyphenyl)oxan-2-yl]benzoate
SMILESCOC(=O)c1cccc([C@H]2C[C@@H](NC(C)=O)C[C@@H](c3cccc(OC)c3)O2)c1
InChIInChI=1S/C22H25NO5/c1-14(24)23-18-12-20(15-6-4-8-17(10-15)22(25)27-3)28-21(13-18)16-7-5-9-19(11-16)26-2/h4-11,18,20-21H,12-13H2,1-3H3,(H,23,24)/t18-,20-,21+/m1/s1
InChIKeyNTPXHJWSMFKBTL-NRSPTQNISA-N
XLogP3.58
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[(2R,4R,6S)-4-acetamido-6-(3-methoxyphenyl)oxan-2-yl]benzoate with MolForge

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Related Compounds

(E)-3-[3-[(3-methoxyphenyl)methoxy]-5-(2-phenylethylcarbamoyl)phenyl]prop-2-enoic acid
CID 135304433
[2-Oxo-2-(3-phenylpropylamino)ethyl] 4-ethoxybenzoate
CID 2353649
[2-Oxo-2-(3-phenylpropylamino)ethyl] 3,4-dimethoxybenzoate
CID 2376888
[2-Oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3,4-dimethoxybenzoate
CID 4344800
Cyclohexyl-carbamic acid 3''''-acetyl-biphenyl-3-yl ester
CID 11233015
[1-Oxo-1-(4-phenylbutan-2-ylamino)propan-2-yl] 3,4-dimethoxybenzoate
CID 16228986
ethyl 3-[[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-(octylamino)-3-oxopropyl]phenoxy]methyl]benzoate
CID 127035843
[2-Oxo-2-(3-phenylpropylamino)ethyl] 3-methoxybenzoate
CID 2356402
[2-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-methoxybenzoate
CID 2391244
[2-Oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-methoxybenzoate
CID 3332385
2-(3-Methoxyphenyl)-2-oxoethyl 4-(cyclohexylamino)-4-oxobutanoate
CID 2173243
2-(3-Methoxyphenyl)-2-oxoethyl 5-(cyclohexylamino)-5-oxopentanoate
CID 2925979

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2R,4R,6S)-4-acetamido-6-(3-methoxyphenyl)oxan-2-yl]benzoate?
The IUPAC name of methyl 3-[(2R,4R,6S)-4-acetamido-6-(3-methoxyphenyl)oxan-2-yl]benzoate (CID 121302337) is methyl 3-[(2R,4R,6S)-4-acetamido-6-(3-methoxyphenyl)oxan-2-yl]benzoate.
What is the SMILES notation for methyl 3-[(2R,4R,6S)-4-acetamido-6-(3-methoxyphenyl)oxan-2-yl]benzoate?
The canonical SMILES for methyl 3-[(2R,4R,6S)-4-acetamido-6-(3-methoxyphenyl)oxan-2-yl]benzoate is COC(=O)c1cccc([C@H]2C[C@@H](NC(C)=O)C[C@@H](c3cccc(OC)c3)O2)c1.
What is the InChIKey of methyl 3-[(2R,4R,6S)-4-acetamido-6-(3-methoxyphenyl)oxan-2-yl]benzoate?
The InChIKey is NTPXHJWSMFKBTL-NRSPTQNISA-N. The full InChI is InChI=1S/C22H25NO5/c1-14(24)23-18-12-20(15-6-4-8-17(10-15)22(25)27-3)28-21(13-18)16-7-5-9-19(11-16)26-2/h4-11,18,20-21H,12-13H2,1-3H3,(H,23,24)/t18-,20-,21+/m1/s1.
What are the key properties of methyl 3-[(2R,4R,6S)-4-acetamido-6-(3-methoxyphenyl)oxan-2-yl]benzoate?
methyl 3-[(2R,4R,6S)-4-acetamido-6-(3-methoxyphenyl)oxan-2-yl]benzoate has a molecular weight of 383.44 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2R,4R,6S)-4-acetamido-6-(3-methoxyphenyl)oxan-2-yl]benzoate is sourced from PubChem (CID 121302337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).