benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate

C31H27NO4 — CID 11236914

IUPACbenzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C31H27NO4/c33-30(35-20-23-13-5-2-6-14-23)29(19-22-11-3-1-4-12-22)32-31(34)36-21-28-26-17-9-7-15-24(26)25-16-8-10-18-27(25)28/h1-18,28-29H,19-21H2,(H,32,34)/t29-/m0/s1
InChIKeyAQNZJSWSXXGKAM-LJAQVGFWSA-N
MW477.56 g/mol
LogP5.88
Rot. Bonds8

About benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate

benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate (PubChem CID 11236914) has the molecular formula C31H27NO4 and a molecular weight of 477.56 g/mol. Its IUPAC name is benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
PubChem CID11236914
Molecular FormulaC31H27NO4
Molecular Weight477.56 g/mol
Exact Mass477.19
IUPAC Namebenzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C31H27NO4/c33-30(35-20-23-13-5-2-6-14-23)29(19-22-11-3-1-4-12-22)32-31(34)36-21-28-26-17-9-7-15-24(26)25-16-8-10-18-27(25)28/h1-18,28-29H,19-21H2,(H,32,34)/t29-/m0/s1
InChIKeyAQNZJSWSXXGKAM-LJAQVGFWSA-N
XLogP5.88
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-6-(((benzyloxy)carbonyl)amino)-2-(((9H-fluoren-9-ylmethoxy)carbonyl)amino)hexanoic acid
CID 3013736
Fmoc-3-(2-naphthyl)-d-alanine
CID 7130590
(2R)-2-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)-3-phenylpropanoic acid
CID 978332
2-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)-3-phenylbutanoic acid
CID 3296415
N-[(9H-fluoren-9-ylmethoxy)carbonyl]-3-phenyl-L-alanine
CID 100105
(R)-2-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)-3-cyclohexylpropanoic acid
CID 978327
Fmoc-phenylalanine
CID 978331
N-((Phenylmethoxy)carbonyl)-L-phenylalanine ethyl ester
CID 34309
(2R)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-(2-fluorophenyl)propanoic acid
CID 7129815
[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropyl] acetate
CID 42631052
[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropyl] acetate
CID 42632376
[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropyl] benzoate
CID 46703042

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate?
The IUPAC name of benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate (CID 11236914) is benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate.
What is the SMILES notation for benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate?
The canonical SMILES for benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate is O=C(N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate?
The InChIKey is AQNZJSWSXXGKAM-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H27NO4/c33-30(35-20-23-13-5-2-6-14-23)29(19-22-11-3-1-4-12-22)32-31(34)36-21-28-26-17-9-7-15-24(26)25-16-8-10-18-27(25)28/h1-18,28-29H,19-21H2,(H,32,34)/t29-/m0/s1.
What are the key properties of benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate?
benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate has a molecular weight of 477.56 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate is sourced from PubChem (CID 11236914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).