1-O-tert-butyl 4-O-(9H-fluoren-9-ylmethyl) 2-(2-oxopropyl)butanedioate;5-(9H-fluoren-9-ylmethoxy)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid;methanamine

C50H59NO11 — CID 162054956

IUPAC1-O-tert-butyl 4-O-(9H-fluoren-9-ylmethyl) 2-(2-oxopropyl)butanedioate;5-(9H-fluoren-9-ylmethoxy)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid;methanamine
SMILESCC(=O)CC(CC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)C(CC(=O)O)CC(=O)OCC1c2ccccc2-c2ccccc21.CN
InChIInChI=1S/C25H28O5.C24H26O6.CH5N/c1-16(26)13-17(24(28)30-25(2,3)4)14-23(27)29-15-22-20-11-7-5-9-18(20)19-10-6-8-12-21(19)22;1-24(2,3)30-23(28)15(12-21(25)26)13-22(27)29-14-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20;1-2/h5-12,17,22H,13-15H2,1-4H3;4-11,15,20H,12-14H2,1-3H3,(H,25,26);2H2,1H3
InChIKeyYZAZVAUZWMIRMM-UHFFFAOYSA-N
MW850.02 g/mol
LogP8.41
Rot. Bonds14

About 1-O-tert-butyl 4-O-(9H-fluoren-9-ylmethyl) 2-(2-oxopropyl)butanedioate;5-(9H-fluoren-9-ylmethoxy)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid;methanamine

1-O-tert-butyl 4-O-(9H-fluoren-9-ylmethyl) 2-(2-oxopropyl)butanedioate;5-(9H-fluoren-9-ylmethoxy)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid;methanamine (PubChem CID 162054956) has the molecular formula C50H59NO11 and a molecular weight of 850.02 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-(9H-fluoren-9-ylmethyl) 2-(2-oxopropyl)butanedioate;5-(9H-fluoren-9-ylmethoxy)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid;methanamine.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-(9H-fluoren-9-ylmethyl) 2-(2-oxopropyl)butanedioate;5-(9H-fluoren-9-ylmethoxy)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid;methanamine
PubChem CID162054956
Molecular FormulaC50H59NO11
Molecular Weight850.02 g/mol
Exact Mass849.41
IUPAC Name1-O-tert-butyl 4-O-(9H-fluoren-9-ylmethyl) 2-(2-oxopropyl)butanedioate;5-(9H-fluoren-9-ylmethoxy)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid;methanamine
SMILESCC(=O)CC(CC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)C(CC(=O)O)CC(=O)OCC1c2ccccc2-c2ccccc21.CN
InChIInChI=1S/C25H28O5.C24H26O6.CH5N/c1-16(26)13-17(24(28)30-25(2,3)4)14-23(27)29-15-22-20-11-7-5-9-18(20)19-10-6-8-12-21(19)22;1-24(2,3)30-23(28)15(12-21(25)26)13-22(27)29-14-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20;1-2/h5-12,17,22H,13-15H2,1-4H3;4-11,15,20H,12-14H2,1-3H3,(H,25,26);2H2,1H3
InChIKeyYZAZVAUZWMIRMM-UHFFFAOYSA-N
XLogP8.41
TPSA185.59 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500850.02
LogP ≤ 58.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 1-O-tert-butyl 4-O-(9H-fluoren-9-ylmethyl) 2-(2-oxopropyl)butanedioate;5-(9H-fluoren-9-ylmethoxy)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid;methanamine with MolForge

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Launch Full Analysis

Related Compounds

5-(9H-fluoren-9-ylmethoxy)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid
CID 162054957
(2S)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-4,4-dimethylpentanoic acid
CID 147470453
1-O-tert-butyl 4-O-prop-2-enyl (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanedioate;(3S)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 164977524
1-O-tert-butyl 4-O-(9H-fluoren-9-ylmethyl) 2-[3-oxo-3-[(2-oxo-2-phenylmethoxyethyl)amino]propyl]butanedioate
CID 165053014
(4R)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 172915965
(2R)-4-(9H-fluoren-9-ylmethoxy)-2-[[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]methyl]-4-oxobutanoic acid
CID 161016208
(3S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 122173621
tert-butyl 4-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoate
CID 175492314
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 7018816
2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-4-methylpentanoic acid
CID 58273355
2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]pent-4-ynoic acid
CID 157181376
(2R)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoic acid
CID 159963663

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-(9H-fluoren-9-ylmethyl) 2-(2-oxopropyl)butanedioate;5-(9H-fluoren-9-ylmethoxy)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid;methanamine?
The IUPAC name of 1-O-tert-butyl 4-O-(9H-fluoren-9-ylmethyl) 2-(2-oxopropyl)butanedioate;5-(9H-fluoren-9-ylmethoxy)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid;methanamine (CID 162054956) is 1-O-tert-butyl 4-O-(9H-fluoren-9-ylmethyl) 2-(2-oxopropyl)butanedioate;5-(9H-fluoren-9-ylmethoxy)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid;methanamine.
What is the SMILES notation for 1-O-tert-butyl 4-O-(9H-fluoren-9-ylmethyl) 2-(2-oxopropyl)butanedioate;5-(9H-fluoren-9-ylmethoxy)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid;methanamine?
The canonical SMILES for 1-O-tert-butyl 4-O-(9H-fluoren-9-ylmethyl) 2-(2-oxopropyl)butanedioate;5-(9H-fluoren-9-ylmethoxy)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid;methanamine is CC(=O)CC(CC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)C(CC(=O)O)CC(=O)OCC1c2ccccc2-c2ccccc21.CN.
What is the InChIKey of 1-O-tert-butyl 4-O-(9H-fluoren-9-ylmethyl) 2-(2-oxopropyl)butanedioate;5-(9H-fluoren-9-ylmethoxy)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid;methanamine?
The InChIKey is YZAZVAUZWMIRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O5.C24H26O6.CH5N/c1-16(26)13-17(24(28)30-25(2,3)4)14-23(27)29-15-22-20-11-7-5-9-18(20)19-10-6-8-12-21(19)22;1-24(2,3)30-23(28)15(12-21(25)26)13-22(27)29-14-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20;1-2/h5-12,17,22H,13-15H2,1-4H3;4-11,15,20H,12-14H2,1-3H3,(H,25,26);2H2,1H3.
What are the key properties of 1-O-tert-butyl 4-O-(9H-fluoren-9-ylmethyl) 2-(2-oxopropyl)butanedioate;5-(9H-fluoren-9-ylmethoxy)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid;methanamine?
1-O-tert-butyl 4-O-(9H-fluoren-9-ylmethyl) 2-(2-oxopropyl)butanedioate;5-(9H-fluoren-9-ylmethoxy)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid;methanamine has a molecular weight of 850.02 g/mol, XLogP of 8.41, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-(9H-fluoren-9-ylmethyl) 2-(2-oxopropyl)butanedioate;5-(9H-fluoren-9-ylmethoxy)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid;methanamine is sourced from PubChem (CID 162054956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).