methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(2-fluoro-5-hydroxyanilino)-5-oxopentanoate

C27H25FN2O6 — CID 170254213

IUPACmethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(2-fluoro-5-hydroxyanilino)-5-oxopentanoate
SMILESCOC(=O)[C@H](CCC(=O)Nc1cc(O)ccc1F)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H25FN2O6/c1-35-26(33)23(12-13-25(32)29-24-14-16(31)10-11-22(24)28)30-27(34)36-15-21-19-8-4-2-6-17(19)18-7-3-5-9-20(18)21/h2-11,14,21,23,31H,12-13,15H2,1H3,(H,29,32)(H,30,34)/t23-/m0/s1
InChIKeyABSLHONROOTJJM-QHCPKHFHSA-N
MW492.50 g/mol
LogP4.33
Rot. Bonds8

About methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(2-fluoro-5-hydroxyanilino)-5-oxopentanoate

methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(2-fluoro-5-hydroxyanilino)-5-oxopentanoate (PubChem CID 170254213) has the molecular formula C27H25FN2O6 and a molecular weight of 492.50 g/mol. Its IUPAC name is methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(2-fluoro-5-hydroxyanilino)-5-oxopentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(2-fluoro-5-hydroxyanilino)-5-oxopentanoate
PubChem CID170254213
Molecular FormulaC27H25FN2O6
Molecular Weight492.50 g/mol
Exact Mass492.17
IUPAC Namemethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(2-fluoro-5-hydroxyanilino)-5-oxopentanoate
SMILESCOC(=O)[C@H](CCC(=O)Nc1cc(O)ccc1F)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H25FN2O6/c1-35-26(33)23(12-13-25(32)29-24-14-16(31)10-11-22(24)28)30-27(34)36-15-21-19-8-4-2-6-17(19)18-7-3-5-9-20(18)21/h2-11,14,21,23,31H,12-13,15H2,1H3,(H,29,32)(H,30,34)/t23-/m0/s1
InChIKeyABSLHONROOTJJM-QHCPKHFHSA-N
XLogP4.33
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.50
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(2-fluoro-5-hydroxyanilino)-5-oxopentanoate with MolForge

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Related Compounds

methyl (2S)-5-acetamido-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
CID 167321881
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-fluoropropanoate
CID 134850345
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxybutanoate
CID 66893735
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-iodobutanoate
CID 91667085
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-fluoro-5-hydroxyphenyl)propanoic acid
CID 154725096
5-anilino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
CID 85181857
9H-fluoren-9-ylmethyl N-[6-(2,6-dioxoheptan-3-ylamino)-2,6-dioxohexan-3-yl]carbamate
CID 165091322
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-fluoro-4-hydroxyphenyl)propanoic acid
CID 139211263
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(hydroxyamino)hexanoate
CID 138961408
methyl (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 75487884
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxy-2-methylsulfonylphenyl)propanoate
CID 91613047
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 59063219

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(2-fluoro-5-hydroxyanilino)-5-oxopentanoate?
The IUPAC name of methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(2-fluoro-5-hydroxyanilino)-5-oxopentanoate (CID 170254213) is methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(2-fluoro-5-hydroxyanilino)-5-oxopentanoate.
What is the SMILES notation for methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(2-fluoro-5-hydroxyanilino)-5-oxopentanoate?
The canonical SMILES for methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(2-fluoro-5-hydroxyanilino)-5-oxopentanoate is COC(=O)[C@H](CCC(=O)Nc1cc(O)ccc1F)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(2-fluoro-5-hydroxyanilino)-5-oxopentanoate?
The InChIKey is ABSLHONROOTJJM-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H25FN2O6/c1-35-26(33)23(12-13-25(32)29-24-14-16(31)10-11-22(24)28)30-27(34)36-15-21-19-8-4-2-6-17(19)18-7-3-5-9-20(18)21/h2-11,14,21,23,31H,12-13,15H2,1H3,(H,29,32)(H,30,34)/t23-/m0/s1.
What are the key properties of methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(2-fluoro-5-hydroxyanilino)-5-oxopentanoate?
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(2-fluoro-5-hydroxyanilino)-5-oxopentanoate has a molecular weight of 492.50 g/mol, XLogP of 4.33, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(2-fluoro-5-hydroxyanilino)-5-oxopentanoate is sourced from PubChem (CID 170254213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).