phenacyl (2S)-3-(4-butoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate

C36H35NO6 — CID 102511696

IUPACphenacyl (2S)-3-(4-butoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
SMILESCCCCOc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OCC(=O)c2ccccc2)cc1
InChIInChI=1S/C36H35NO6/c1-2-3-21-41-27-19-17-25(18-20-27)22-33(35(39)42-24-34(38)26-11-5-4-6-12-26)37-36(40)43-23-32-30-15-9-7-13-28(30)29-14-8-10-16-31(29)32/h4-20,32-33H,2-3,21-24H2,1H3,(H,37,40)/t33-/m0/s1
InChIKeyTWPKVJFRKFLWKL-XIFFEERXSA-N
MW577.68 g/mol
LogP6.74
Rot. Bonds13

About phenacyl (2S)-3-(4-butoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate

phenacyl (2S)-3-(4-butoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate (PubChem CID 102511696) has the molecular formula C36H35NO6 and a molecular weight of 577.68 g/mol. Its IUPAC name is phenacyl (2S)-3-(4-butoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namephenacyl (2S)-3-(4-butoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
PubChem CID102511696
Molecular FormulaC36H35NO6
Molecular Weight577.68 g/mol
Exact Mass577.25
IUPAC Namephenacyl (2S)-3-(4-butoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
SMILESCCCCOc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OCC(=O)c2ccccc2)cc1
InChIInChI=1S/C36H35NO6/c1-2-3-21-41-27-19-17-25(18-20-27)22-33(35(39)42-24-34(38)26-11-5-4-6-12-26)37-36(40)43-23-32-30-15-9-7-13-28(30)29-14-8-10-16-31(29)32/h4-20,32-33H,2-3,21-24H2,1H3,(H,37,40)/t33-/m0/s1
InChIKeyTWPKVJFRKFLWKL-XIFFEERXSA-N
XLogP6.74
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.68
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

phenacyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]oxymethyl]benzoate
CID 10349172
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 59063219
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-propylphenyl)propanoic acid
CID 170881799
(2S)-3-[4-(3-cyclohexylpropoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 71733828
methane;(4-methoxyphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 51341624
(2S)-3-butoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 18397404
9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 132525640
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[6-[4-(1,2,2-triphenylethenyl)phenoxy]hexanoylamino]phenyl]propanoic acid
CID 132519411
(2S)-3-(4-acetyloxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 71427525
amino (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 174627656
[(E)-6-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]oxyhex-3-enyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 102292712
prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxyphenyl)propanoate
CID 102532078

Frequently Asked Questions

What is the IUPAC name of phenacyl (2S)-3-(4-butoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
The IUPAC name of phenacyl (2S)-3-(4-butoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate (CID 102511696) is phenacyl (2S)-3-(4-butoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate.
What is the SMILES notation for phenacyl (2S)-3-(4-butoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
The canonical SMILES for phenacyl (2S)-3-(4-butoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate is CCCCOc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OCC(=O)c2ccccc2)cc1.
What is the InChIKey of phenacyl (2S)-3-(4-butoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
The InChIKey is TWPKVJFRKFLWKL-XIFFEERXSA-N. The full InChI is InChI=1S/C36H35NO6/c1-2-3-21-41-27-19-17-25(18-20-27)22-33(35(39)42-24-34(38)26-11-5-4-6-12-26)37-36(40)43-23-32-30-15-9-7-13-28(30)29-14-8-10-16-31(29)32/h4-20,32-33H,2-3,21-24H2,1H3,(H,37,40)/t33-/m0/s1.
What are the key properties of phenacyl (2S)-3-(4-butoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
phenacyl (2S)-3-(4-butoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate has a molecular weight of 577.68 g/mol, XLogP of 6.74, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl (2S)-3-(4-butoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 102511696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).