methyl (2S)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonyloxy)-3-methylbutanoyl]oxy-3-methylbutanoate

C26H30O7 — CID 10527705

IUPACmethyl (2S)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonyloxy)-3-methylbutanoyl]oxy-3-methylbutanoate
SMILESCOC(=O)[C@@H](OC(=O)[C@@H](OC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C)C(C)C
InChIInChI=1S/C26H30O7/c1-15(2)22(24(27)30-5)32-25(28)23(16(3)4)33-26(29)31-14-21-19-12-8-6-10-17(19)18-11-7-9-13-20(18)21/h6-13,15-16,21-23H,14H2,1-5H3/t22-,23-/m0/s1
InChIKeyYAXNECKEQDCUSE-GOTSBHOMSA-N
MW454.52 g/mol
LogP4.72
Rot. Bonds8

About methyl (2S)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonyloxy)-3-methylbutanoyl]oxy-3-methylbutanoate

methyl (2S)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonyloxy)-3-methylbutanoyl]oxy-3-methylbutanoate (PubChem CID 10527705) has the molecular formula C26H30O7 and a molecular weight of 454.52 g/mol. Its IUPAC name is methyl (2S)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonyloxy)-3-methylbutanoyl]oxy-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonyloxy)-3-methylbutanoyl]oxy-3-methylbutanoate
PubChem CID10527705
Molecular FormulaC26H30O7
Molecular Weight454.52 g/mol
Exact Mass454.20
IUPAC Namemethyl (2S)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonyloxy)-3-methylbutanoyl]oxy-3-methylbutanoate
SMILESCOC(=O)[C@@H](OC(=O)[C@@H](OC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C)C(C)C
InChIInChI=1S/C26H30O7/c1-15(2)22(24(27)30-5)32-25(28)23(16(3)4)33-26(29)31-14-21-19-12-8-6-10-17(19)18-11-7-9-13-20(18)21/h6-13,15-16,21-23H,14H2,1-5H3/t22-,23-/m0/s1
InChIKeyYAXNECKEQDCUSE-GOTSBHOMSA-N
XLogP4.72
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R,3S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonyloxy)-4-phenylbutanoate
CID 11525620
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
CID 23541145
9H-fluoren-9-ylmethyl 2-amino-3-methylbutanoate
CID 4038449
9H-fluoren-9-ylmethyl N-(1-methoxy-2-methylpropyl)carbamate
CID 102466963
dimethyl (2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanedioate
CID 23651066
4-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (2R)-2-(sulfanylmethyl)butanedioate
CID 159838326
CID 101120722
CID 101120722
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxybutanoate
CID 135024259
(2S)-2-[[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]amino]-3-methylbutanoic acid
CID 54296173
methyl (3R)-2-chloro-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 59323923
2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxypropanoic acid
CID 23387354
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-fluoropropanoate
CID 134850345

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonyloxy)-3-methylbutanoyl]oxy-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonyloxy)-3-methylbutanoyl]oxy-3-methylbutanoate (CID 10527705) is methyl (2S)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonyloxy)-3-methylbutanoyl]oxy-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonyloxy)-3-methylbutanoyl]oxy-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonyloxy)-3-methylbutanoyl]oxy-3-methylbutanoate is COC(=O)[C@@H](OC(=O)[C@@H](OC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C)C(C)C.
What is the InChIKey of methyl (2S)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonyloxy)-3-methylbutanoyl]oxy-3-methylbutanoate?
The InChIKey is YAXNECKEQDCUSE-GOTSBHOMSA-N. The full InChI is InChI=1S/C26H30O7/c1-15(2)22(24(27)30-5)32-25(28)23(16(3)4)33-26(29)31-14-21-19-12-8-6-10-17(19)18-11-7-9-13-20(18)21/h6-13,15-16,21-23H,14H2,1-5H3/t22-,23-/m0/s1.
What are the key properties of methyl (2S)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonyloxy)-3-methylbutanoyl]oxy-3-methylbutanoate?
methyl (2S)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonyloxy)-3-methylbutanoyl]oxy-3-methylbutanoate has a molecular weight of 454.52 g/mol, XLogP of 4.72, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonyloxy)-3-methylbutanoyl]oxy-3-methylbutanoate is sourced from PubChem (CID 10527705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).