phenacyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]oxymethyl]benzoate

C40H33NO7 — CID 10349172

IUPACphenacyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]oxymethyl]benzoate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)OCc1ccc(C(=O)OCC(=O)c2ccccc2)cc1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C40H33NO7/c42-37(29-13-5-2-6-14-29)26-47-38(43)30-21-19-28(20-22-30)24-46-39(44)36(23-27-11-3-1-4-12-27)41-40(45)48-25-35-33-17-9-7-15-31(33)32-16-8-10-18-34(32)35/h1-22,35-36H,23-26H2,(H,41,45)/t36-/m0/s1
InChIKeyZUCDFSZYABJEHL-BHVANESWSA-N
MW639.70 g/mol
LogP6.92
Rot. Bonds12

About phenacyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]oxymethyl]benzoate

phenacyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]oxymethyl]benzoate (PubChem CID 10349172) has the molecular formula C40H33NO7 and a molecular weight of 639.70 g/mol. Its IUPAC name is phenacyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]oxymethyl]benzoate.

Molecular Properties

Compound Namephenacyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]oxymethyl]benzoate
PubChem CID10349172
Molecular FormulaC40H33NO7
Molecular Weight639.70 g/mol
Exact Mass639.23
IUPAC Namephenacyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]oxymethyl]benzoate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)OCc1ccc(C(=O)OCC(=O)c2ccccc2)cc1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C40H33NO7/c42-37(29-13-5-2-6-14-29)26-47-38(43)30-21-19-28(20-22-30)24-46-39(44)36(23-27-11-3-1-4-12-27)41-40(45)48-25-35-33-17-9-7-15-31(33)32-16-8-10-18-34(32)35/h1-22,35-36H,23-26H2,(H,41,45)/t36-/m0/s1
InChIKeyZUCDFSZYABJEHL-BHVANESWSA-N
XLogP6.92
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.70
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze phenacyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]oxymethyl]benzoate with MolForge

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Related Compounds

methane;(4-methoxyphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 51341624
phenacyl (2S)-3-(4-butoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 102511696
9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 132525640
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 59063219
amino (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 174627656
benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoate
CID 66674263
benzyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoate
CID 66670922
ethane;9H-fluoren-9-ylmethyl N-(3-oxo-1-phenylbutan-2-yl)carbamate
CID 172641438
9H-fluoren-9-ylmethyl N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate
CID 2451967
4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 75628880
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 10049854
[(E)-6-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]oxyhex-3-enyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 102292712

Frequently Asked Questions

What is the IUPAC name of phenacyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]oxymethyl]benzoate?
The IUPAC name of phenacyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]oxymethyl]benzoate (CID 10349172) is phenacyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]oxymethyl]benzoate.
What is the SMILES notation for phenacyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]oxymethyl]benzoate?
The canonical SMILES for phenacyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]oxymethyl]benzoate is O=C(N[C@@H](Cc1ccccc1)C(=O)OCc1ccc(C(=O)OCC(=O)c2ccccc2)cc1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of phenacyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]oxymethyl]benzoate?
The InChIKey is ZUCDFSZYABJEHL-BHVANESWSA-N. The full InChI is InChI=1S/C40H33NO7/c42-37(29-13-5-2-6-14-29)26-47-38(43)30-21-19-28(20-22-30)24-46-39(44)36(23-27-11-3-1-4-12-27)41-40(45)48-25-35-33-17-9-7-15-31(33)32-16-8-10-18-34(32)35/h1-22,35-36H,23-26H2,(H,41,45)/t36-/m0/s1.
What are the key properties of phenacyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]oxymethyl]benzoate?
phenacyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]oxymethyl]benzoate has a molecular weight of 639.70 g/mol, XLogP of 6.92, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]oxymethyl]benzoate is sourced from PubChem (CID 10349172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).