bis(4-methylphenyl)methyl (2S)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate

C35H34N2O5 — CID 51341183

IUPACbis(4-methylphenyl)methyl (2S)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
SMILESCc1ccc(C(OC(=O)[C@H](CCC(N)=O)NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(C)cc2)cc1
InChIInChI=1S/C35H34N2O5/c1-22-11-15-24(16-12-22)33(25-17-13-23(2)14-18-25)42-34(39)31(19-20-32(36)38)37-35(40)41-21-30-28-9-5-3-7-26(28)27-8-4-6-10-29(27)30/h3-18,30-31,33H,19-21H2,1-2H3,(H2,36,38)(H,37,40)/t31-/m0/s1
InChIKeyVATNKXYZHIYCOE-HKBQPEDESA-N
MW562.67 g/mol
LogP6.11
Rot. Bonds10

About bis(4-methylphenyl)methyl (2S)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate

bis(4-methylphenyl)methyl (2S)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate (PubChem CID 51341183) has the molecular formula C35H34N2O5 and a molecular weight of 562.67 g/mol. Its IUPAC name is bis(4-methylphenyl)methyl (2S)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate.

Molecular Properties

Compound Namebis(4-methylphenyl)methyl (2S)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
PubChem CID51341183
Molecular FormulaC35H34N2O5
Molecular Weight562.67 g/mol
Exact Mass562.25
IUPAC Namebis(4-methylphenyl)methyl (2S)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
SMILESCc1ccc(C(OC(=O)[C@H](CCC(N)=O)NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(C)cc2)cc1
InChIInChI=1S/C35H34N2O5/c1-22-11-15-24(16-12-22)33(25-17-13-23(2)14-18-25)42-34(39)31(19-20-32(36)38)37-35(40)41-21-30-28-9-5-3-7-26(28)27-8-4-6-10-29(27)30/h3-18,30-31,33H,19-21H2,1-2H3,(H2,36,38)(H,37,40)/t31-/m0/s1
InChIKeyVATNKXYZHIYCOE-HKBQPEDESA-N
XLogP6.11
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.67
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

bis(4-methylphenyl)methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trityloxypropanoate
CID 51341199
9H-fluoren-9-ylmethyl N-[(2S)-5-amino-1-fluoro-1,5-dioxopentan-2-yl]carbamate
CID 10959610
bis(4-methylphenyl)methanol;9H-fluoren-9-ylmethyl N-[bis(4-methylphenyl)methyl]carbamate
CID 158360660
tert-butyl 3-[(2S)-3-[bis(4-methylphenyl)methoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]indole-1-carboxylate
CID 51341204
9H-fluoren-9-ylmethyl N-(1-amino-1-oxopropan-2-yl)carbamate
CID 22905931
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxybutanoate
CID 66893735
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-iodobutanoate
CID 91667085
methyl (2S)-5-acetamido-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
CID 167321881
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[1-(1-methoxyethoxy)ethoxy]-5-oxopentanoic acid
CID 67935182
9H-fluoren-9-ylmethyl N-[(2S)-1-(4-methylphenyl)-3-oxobutan-2-yl]carbamate
CID 118944728
(2,4-dimethoxyphenyl)methyl (2S)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
CID 67334763
(3S)-6-amino-3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexanoic acid
CID 7010013

Frequently Asked Questions

What is the IUPAC name of bis(4-methylphenyl)methyl (2S)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate?
The IUPAC name of bis(4-methylphenyl)methyl (2S)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate (CID 51341183) is bis(4-methylphenyl)methyl (2S)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate.
What is the SMILES notation for bis(4-methylphenyl)methyl (2S)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate?
The canonical SMILES for bis(4-methylphenyl)methyl (2S)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate is Cc1ccc(C(OC(=O)[C@H](CCC(N)=O)NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(C)cc2)cc1.
What is the InChIKey of bis(4-methylphenyl)methyl (2S)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate?
The InChIKey is VATNKXYZHIYCOE-HKBQPEDESA-N. The full InChI is InChI=1S/C35H34N2O5/c1-22-11-15-24(16-12-22)33(25-17-13-23(2)14-18-25)42-34(39)31(19-20-32(36)38)37-35(40)41-21-30-28-9-5-3-7-26(28)27-8-4-6-10-29(27)30/h3-18,30-31,33H,19-21H2,1-2H3,(H2,36,38)(H,37,40)/t31-/m0/s1.
What are the key properties of bis(4-methylphenyl)methyl (2S)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate?
bis(4-methylphenyl)methyl (2S)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate has a molecular weight of 562.67 g/mol, XLogP of 6.11, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylphenyl)methyl (2S)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate is sourced from PubChem (CID 51341183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).