methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-diphenylpropanoate

C31H27NO4 — CID 75488026

IUPACmethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-diphenylpropanoate
SMILESCOC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H27NO4/c1-35-30(33)29(28(21-12-4-2-5-13-21)22-14-6-3-7-15-22)32-31(34)36-20-27-25-18-10-8-16-23(25)24-17-9-11-19-26(24)27/h2-19,27-29H,20H2,1H3,(H,32,34)/t29-/m0/s1
InChIKeySUVBSPNTUJPMME-LJAQVGFWSA-N
MW477.56 g/mol
LogP5.90
Rot. Bonds7

About methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-diphenylpropanoate

methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-diphenylpropanoate (PubChem CID 75488026) has the molecular formula C31H27NO4 and a molecular weight of 477.56 g/mol. Its IUPAC name is methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-diphenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-diphenylpropanoate
PubChem CID75488026
Molecular FormulaC31H27NO4
Molecular Weight477.56 g/mol
Exact Mass477.19
IUPAC Namemethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-diphenylpropanoate
SMILESCOC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H27NO4/c1-35-30(33)29(28(21-12-4-2-5-13-21)22-14-6-3-7-15-22)32-31(34)36-20-27-25-18-10-8-16-23(25)24-17-9-11-19-26(24)27/h2-19,27-29H,20H2,1H3,(H,32,34)/t29-/m0/s1
InChIKeySUVBSPNTUJPMME-LJAQVGFWSA-N
XLogP5.90
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
CID 23541145
dimethyl (2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanedioate
CID 23651066
9H-fluoren-9-ylmethyl N-[(2S)-4-diazo-3-oxo-1,1-diphenylpentan-2-yl]carbamate
CID 137302771
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxybutanoate
CID 135024259
2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-methylbutanoic acid
CID 138112851
(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenyl-3-sulfanylpropanoic acid
CID 135021468
methyl 2-(chloroamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 91501008
(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxybutanoic acid
CID 6992534
CID 101120722
CID 101120722
3-ethyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 75110601
methyl (3R)-2-chloro-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 59323923
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-diphenylbutanoate
CID 7010389

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-diphenylpropanoate?
The IUPAC name of methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-diphenylpropanoate (CID 75488026) is methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-diphenylpropanoate.
What is the SMILES notation for methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-diphenylpropanoate?
The canonical SMILES for methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-diphenylpropanoate is COC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-diphenylpropanoate?
The InChIKey is SUVBSPNTUJPMME-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H27NO4/c1-35-30(33)29(28(21-12-4-2-5-13-21)22-14-6-3-7-15-22)32-31(34)36-20-27-25-18-10-8-16-23(25)24-17-9-11-19-26(24)27/h2-19,27-29H,20H2,1H3,(H,32,34)/t29-/m0/s1.
What are the key properties of methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-diphenylpropanoate?
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-diphenylpropanoate has a molecular weight of 477.56 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-diphenylpropanoate is sourced from PubChem (CID 75488026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).