9H-fluoren-9-ylmethyl N-[(2S,3R)-1-amino-3-[(4-methoxyphenyl)-(4-methylphenyl)methoxy]-1-oxobutan-2-yl]carbamate

C34H34N2O5 — CID 127239899

IUPAC9H-fluoren-9-ylmethyl N-[(2S,3R)-1-amino-3-[(4-methoxyphenyl)-(4-methylphenyl)methoxy]-1-oxobutan-2-yl]carbamate
SMILESCOc1ccc(C(O[C@H](C)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(N)=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C34H34N2O5/c1-21-12-14-23(15-13-21)32(24-16-18-25(39-3)19-17-24)41-22(2)31(33(35)37)36-34(38)40-20-30-28-10-6-4-8-26(28)27-9-5-7-11-29(27)30/h4-19,22,30-32H,20H2,1-3H3,(H2,35,37)(H,36,38)/t22-,31+,32?/m1/s1
InChIKeyNBOAQIIBLJWHQM-FDMQHNEMSA-N
MW550.66 g/mol
LogP5.89
Rot. Bonds10

About 9H-fluoren-9-ylmethyl N-[(2S,3R)-1-amino-3-[(4-methoxyphenyl)-(4-methylphenyl)methoxy]-1-oxobutan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2S,3R)-1-amino-3-[(4-methoxyphenyl)-(4-methylphenyl)methoxy]-1-oxobutan-2-yl]carbamate (PubChem CID 127239899) has the molecular formula C34H34N2O5 and a molecular weight of 550.66 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S,3R)-1-amino-3-[(4-methoxyphenyl)-(4-methylphenyl)methoxy]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(2S,3R)-1-amino-3-[(4-methoxyphenyl)-(4-methylphenyl)methoxy]-1-oxobutan-2-yl]carbamate
PubChem CID127239899
Molecular FormulaC34H34N2O5
Molecular Weight550.66 g/mol
Exact Mass550.25
IUPAC Name9H-fluoren-9-ylmethyl N-[(2S,3R)-1-amino-3-[(4-methoxyphenyl)-(4-methylphenyl)methoxy]-1-oxobutan-2-yl]carbamate
SMILESCOc1ccc(C(O[C@H](C)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(N)=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C34H34N2O5/c1-21-12-14-23(15-13-21)32(24-16-18-25(39-3)19-17-24)41-22(2)31(33(35)37)36-34(38)40-20-30-28-10-6-4-8-26(28)27-9-5-7-11-29(27)30/h4-19,22,30-32H,20H2,1-3H3,(H2,35,37)(H,36,38)/t22-,31+,32?/m1/s1
InChIKeyNBOAQIIBLJWHQM-FDMQHNEMSA-N
XLogP5.89
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.66
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxyphenyl)butanoic acid
CID 175653890
9H-fluoren-9-ylmethyl N-(1-amino-1-oxopropan-2-yl)carbamate
CID 22905931
dimethyl (2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanedioate
CID 23651066
bis(4-methylphenyl)methanol;9H-fluoren-9-ylmethyl N-[bis(4-methylphenyl)methyl]carbamate
CID 158360660
(2S,3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-3-(4-methoxyphenyl)propanoic acid
CID 2762365
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxybutanoate
CID 135024259
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
CID 23541145
bis(4-methylphenyl)methyl (2S)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
CID 51341183
(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoate
CID 6992514
(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoate
CID 6992511
(2R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4-methoxyphenyl)propanoic acid
CID 91810266
2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-methylbutanoic acid
CID 138112851

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S,3R)-1-amino-3-[(4-methoxyphenyl)-(4-methylphenyl)methoxy]-1-oxobutan-2-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S,3R)-1-amino-3-[(4-methoxyphenyl)-(4-methylphenyl)methoxy]-1-oxobutan-2-yl]carbamate (CID 127239899) is 9H-fluoren-9-ylmethyl N-[(2S,3R)-1-amino-3-[(4-methoxyphenyl)-(4-methylphenyl)methoxy]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S,3R)-1-amino-3-[(4-methoxyphenyl)-(4-methylphenyl)methoxy]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S,3R)-1-amino-3-[(4-methoxyphenyl)-(4-methylphenyl)methoxy]-1-oxobutan-2-yl]carbamate is COc1ccc(C(O[C@H](C)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(N)=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S,3R)-1-amino-3-[(4-methoxyphenyl)-(4-methylphenyl)methoxy]-1-oxobutan-2-yl]carbamate?
The InChIKey is NBOAQIIBLJWHQM-FDMQHNEMSA-N. The full InChI is InChI=1S/C34H34N2O5/c1-21-12-14-23(15-13-21)32(24-16-18-25(39-3)19-17-24)41-22(2)31(33(35)37)36-34(38)40-20-30-28-10-6-4-8-26(28)27-9-5-7-11-29(27)30/h4-19,22,30-32H,20H2,1-3H3,(H2,35,37)(H,36,38)/t22-,31+,32?/m1/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S,3R)-1-amino-3-[(4-methoxyphenyl)-(4-methylphenyl)methoxy]-1-oxobutan-2-yl]carbamate?
9H-fluoren-9-ylmethyl N-[(2S,3R)-1-amino-3-[(4-methoxyphenyl)-(4-methylphenyl)methoxy]-1-oxobutan-2-yl]carbamate has a molecular weight of 550.66 g/mol, XLogP of 5.89, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(2S,3R)-1-amino-3-[(4-methoxyphenyl)-(4-methylphenyl)methoxy]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 127239899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).