methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate

C21H23NO4 — CID 23541145

IUPACmethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C
InChIInChI=1S/C21H23NO4/c1-13(2)19(20(23)25-3)22-21(24)26-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,13,18-19H,12H2,1-3H3,(H,22,24)
InChIKeyZMWDDIBQDHBYBL-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.72
Rot. Bonds5

About methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate

methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate (PubChem CID 23541145) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
PubChem CID23541145
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Namemethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C
InChIInChI=1S/C21H23NO4/c1-13(2)19(20(23)25-3)22-21(24)26-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,13,18-19H,12H2,1-3H3,(H,22,24)
InChIKeyZMWDDIBQDHBYBL-UHFFFAOYSA-N
XLogP3.72
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-[[(2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]-3-methylbutanoate
CID 10528214
dimethyl (2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanedioate
CID 23651066
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxybutanoate
CID 135024259
2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-methylbutanoic acid
CID 138112851
9H-fluoren-9-ylmethyl N-[(2S)-1-fluoro-3-methyl-1-oxobutan-2-yl]carbamate
CID 14777674
2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxypropanoic acid
CID 23387354
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-diphenylpropanoate
CID 75488026
methyl 2-(chloroamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 91501008
9H-fluoren-9-ylmethyl N-(1-methoxy-2-methylpropyl)carbamate
CID 102466963
9H-fluoren-9-ylmethyl N-(1-anilino-3-methyl-1-oxobutan-2-yl)carbamate
CID 14440771
4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxybutanoic acid
CID 23387371
(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxybutanoic acid
CID 6992534

Frequently Asked Questions

What is the IUPAC name of methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate?
The IUPAC name of methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate (CID 23541145) is methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate.
What is the SMILES notation for methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate?
The canonical SMILES for methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate is COC(=O)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C.
What is the InChIKey of methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate?
The InChIKey is ZMWDDIBQDHBYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-13(2)19(20(23)25-3)22-21(24)26-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,13,18-19H,12H2,1-3H3,(H,22,24).
What are the key properties of methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate?
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate has a molecular weight of 353.42 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate is sourced from PubChem (CID 23541145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).