2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methyl-2-(2-methylpropyl)pentanoic acid

C26H33NO4 — CID 104980247

IUPAC2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methyl-2-(2-methylpropyl)pentanoic acid
SMILESCC(C)CC(CC(C)C)(C(=O)O)N(C)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H33NO4/c1-17(2)14-26(24(28)29,15-18(3)4)27(5)25(30)31-16-23-21-12-8-6-10-19(21)20-11-7-9-13-22(20)23/h6-13,17-18,23H,14-16H2,1-5H3,(H,28,29)
InChIKeyXHVYGOQUKKGLKY-UHFFFAOYSA-N
MW423.55 g/mol
LogP5.78
Rot. Bonds8

About 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methyl-2-(2-methylpropyl)pentanoic acid

2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methyl-2-(2-methylpropyl)pentanoic acid (PubChem CID 104980247) has the molecular formula C26H33NO4 and a molecular weight of 423.55 g/mol. Its IUPAC name is 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methyl-2-(2-methylpropyl)pentanoic acid.

Molecular Properties

Compound Name2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methyl-2-(2-methylpropyl)pentanoic acid
PubChem CID104980247
Molecular FormulaC26H33NO4
Molecular Weight423.55 g/mol
Exact Mass423.24
IUPAC Name2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methyl-2-(2-methylpropyl)pentanoic acid
SMILESCC(C)CC(CC(C)C)(C(=O)O)N(C)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H33NO4/c1-17(2)14-26(24(28)29,15-18(3)4)27(5)25(30)31-16-23-21-12-8-6-10-19(21)20-11-7-9-13-22(20)23/h6-13,17-18,23H,14-16H2,1-5H3,(H,28,29)
InChIKeyXHVYGOQUKKGLKY-UHFFFAOYSA-N
XLogP5.78
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.55
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

9H-fluoren-9-ylmethyl N-amino-N-methylcarbamate
CID 10563828
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl((113C)methyl)(15N)amino]-3-(113C)methyl(1,2,3,4-13C4)butanoic acid
CID 117065495
2-(3,5-difluorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid
CID 103747572
2-[9H-fluoren-9-ylmethoxycarbonyl(trifluoromethyl)amino]propanoic acid
CID 155888114
2-(3,4-dichlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid
CID 103664327
2,2-diamino-4-(9H-fluoren-9-ylmethoxy)-3-methyl-4-oxobutanoic acid
CID 69036626
2-[9H-fluoren-9-ylmethoxycarbonyl(1-hydroxyethyl)amino]acetic acid
CID 22364292
(2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 18650330
(2R)-2-[N-(9H-fluoren-9-ylmethoxycarbonyl)anilino]-2-phenylpropanoic acid
CID 67594296
(2S)-2-[cyclobutyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 69233050
4-(dimethylamino)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoic acid
CID 151522504
2-[9H-fluoren-9-ylmethoxycarbonyl(methoxycarbonyl)amino]propanoic acid
CID 174989747

Frequently Asked Questions

What is the IUPAC name of 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methyl-2-(2-methylpropyl)pentanoic acid?
The IUPAC name of 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methyl-2-(2-methylpropyl)pentanoic acid (CID 104980247) is 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methyl-2-(2-methylpropyl)pentanoic acid.
What is the SMILES notation for 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methyl-2-(2-methylpropyl)pentanoic acid?
The canonical SMILES for 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methyl-2-(2-methylpropyl)pentanoic acid is CC(C)CC(CC(C)C)(C(=O)O)N(C)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methyl-2-(2-methylpropyl)pentanoic acid?
The InChIKey is XHVYGOQUKKGLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO4/c1-17(2)14-26(24(28)29,15-18(3)4)27(5)25(30)31-16-23-21-12-8-6-10-19(21)20-11-7-9-13-22(20)23/h6-13,17-18,23H,14-16H2,1-5H3,(H,28,29).
What are the key properties of 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methyl-2-(2-methylpropyl)pentanoic acid?
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methyl-2-(2-methylpropyl)pentanoic acid has a molecular weight of 423.55 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methyl-2-(2-methylpropyl)pentanoic acid is sourced from PubChem (CID 104980247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).