[2-methoxy-4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate

C35H34N2O7 — CID 51341472

IUPAC[2-methoxy-4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
SMILESCNC(=O)COc1ccc(COC(=O)[C@@H](Cc2ccccc2)NC(=O)OCC2c3ccccc3-c3ccccc32)c(OC)c1
InChIInChI=1S/C35H34N2O7/c1-36-33(38)22-42-25-17-16-24(32(19-25)41-2)20-43-34(39)31(18-23-10-4-3-5-11-23)37-35(40)44-21-30-28-14-8-6-12-26(28)27-13-7-9-15-29(27)30/h3-17,19,30-31H,18,20-22H2,1-2H3,(H,36,38)(H,37,40)/t31-/m1/s1
InChIKeyDBFMHNBBKFFQSA-WJOKGBTCSA-N
MW594.66 g/mol
LogP5.01
Rot. Bonds12

About [2-methoxy-4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate

[2-methoxy-4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate (PubChem CID 51341472) has the molecular formula C35H34N2O7 and a molecular weight of 594.66 g/mol. Its IUPAC name is [2-methoxy-4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate.

Molecular Properties

Compound Name[2-methoxy-4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
PubChem CID51341472
Molecular FormulaC35H34N2O7
Molecular Weight594.66 g/mol
Exact Mass594.24
IUPAC Name[2-methoxy-4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
SMILESCNC(=O)COc1ccc(COC(=O)[C@@H](Cc2ccccc2)NC(=O)OCC2c3ccccc3-c3ccccc32)c(OC)c1
InChIInChI=1S/C35H34N2O7/c1-36-33(38)22-42-25-17-16-24(32(19-25)41-2)20-43-34(39)31(18-23-10-4-3-5-11-23)37-35(40)44-21-30-28-14-8-6-12-26(28)27-13-7-9-15-29(27)30/h3-17,19,30-31H,18,20-22H2,1-2H3,(H,36,38)(H,37,40)/t31-/m1/s1
InChIKeyDBFMHNBBKFFQSA-WJOKGBTCSA-N
XLogP5.01
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.66
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-methoxy-4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoate
CID 51341548
[2-methoxy-4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoate
CID 51341457
methane;(4-methoxyphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 51341624
(2,4-dimethoxyphenyl)methyl (2S)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
CID 67334763
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 59063219
9H-fluoren-9-ylmethyl N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 58868035
9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 132525640
amino (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 174627656
prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxyphenyl)propanoate
CID 102532078
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2,4,6-trimethoxyphenyl)propanoic acid
CID 170881733
ethane;9H-fluoren-9-ylmethyl N-(3-oxo-1-phenylbutan-2-yl)carbamate
CID 172641438
9H-fluoren-9-ylmethyl N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate
CID 2451967

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate?
The IUPAC name of [2-methoxy-4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate (CID 51341472) is [2-methoxy-4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate.
What is the SMILES notation for [2-methoxy-4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate?
The canonical SMILES for [2-methoxy-4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate is CNC(=O)COc1ccc(COC(=O)[C@@H](Cc2ccccc2)NC(=O)OCC2c3ccccc3-c3ccccc32)c(OC)c1.
What is the InChIKey of [2-methoxy-4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate?
The InChIKey is DBFMHNBBKFFQSA-WJOKGBTCSA-N. The full InChI is InChI=1S/C35H34N2O7/c1-36-33(38)22-42-25-17-16-24(32(19-25)41-2)20-43-34(39)31(18-23-10-4-3-5-11-23)37-35(40)44-21-30-28-14-8-6-12-26(28)27-13-7-9-15-29(27)30/h3-17,19,30-31H,18,20-22H2,1-2H3,(H,36,38)(H,37,40)/t31-/m1/s1.
What are the key properties of [2-methoxy-4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate?
[2-methoxy-4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate has a molecular weight of 594.66 g/mol, XLogP of 5.01, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate is sourced from PubChem (CID 51341472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).