ethyl 3-[benzyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]propanoate

C36H36N2O5 — CID 155933486

IUPACethyl 3-[benzyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]propanoate
SMILESCCOC(=O)CCN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C36H36N2O5/c1-2-42-34(39)21-22-38(24-27-15-7-4-8-16-27)35(40)33(23-26-13-5-3-6-14-26)37-36(41)43-25-32-30-19-11-9-17-28(30)29-18-10-12-20-31(29)32/h3-20,32-33H,2,21-25H2,1H3,(H,37,41)/t33-/m0/s1
InChIKeyCXFJFDORBRDAHU-XIFFEERXSA-N
MW576.69 g/mol
LogP6.12
Rot. Bonds12

About ethyl 3-[benzyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]propanoate

ethyl 3-[benzyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]propanoate (PubChem CID 155933486) has the molecular formula C36H36N2O5 and a molecular weight of 576.69 g/mol. Its IUPAC name is ethyl 3-[benzyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[benzyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]propanoate
PubChem CID155933486
Molecular FormulaC36H36N2O5
Molecular Weight576.69 g/mol
Exact Mass576.26
IUPAC Nameethyl 3-[benzyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]propanoate
SMILESCCOC(=O)CCN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C36H36N2O5/c1-2-42-34(39)21-22-38(24-27-15-7-4-8-16-27)35(40)33(23-26-13-5-3-6-14-26)37-36(41)43-25-32-30-19-11-9-17-28(30)29-18-10-12-20-31(29)32/h3-20,32-33H,2,21-25H2,1H3,(H,37,41)/t33-/m0/s1
InChIKeyCXFJFDORBRDAHU-XIFFEERXSA-N
XLogP6.12
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.69
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 3-[benzyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]propanoate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 163290440
3-[benzyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]propanoic acid
CID 165457398
ethyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate
CID 155933484
9H-fluoren-9-ylmethyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10938917
ethyl 2-[benzyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]acetate
CID 69351608
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 59063219
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
9H-fluoren-9-ylmethyl N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 58868035
amino (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 174627656
3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]propanoic acid
CID 165447312
9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 132525640

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[benzyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]propanoate?
The IUPAC name of ethyl 3-[benzyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]propanoate (CID 155933486) is ethyl 3-[benzyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[benzyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]propanoate?
The canonical SMILES for ethyl 3-[benzyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]propanoate is CCOC(=O)CCN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of ethyl 3-[benzyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]propanoate?
The InChIKey is CXFJFDORBRDAHU-XIFFEERXSA-N. The full InChI is InChI=1S/C36H36N2O5/c1-2-42-34(39)21-22-38(24-27-15-7-4-8-16-27)35(40)33(23-26-13-5-3-6-14-26)37-36(41)43-25-32-30-19-11-9-17-28(30)29-18-10-12-20-31(29)32/h3-20,32-33H,2,21-25H2,1H3,(H,37,41)/t33-/m0/s1.
What are the key properties of ethyl 3-[benzyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]propanoate?
ethyl 3-[benzyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]propanoate has a molecular weight of 576.69 g/mol, XLogP of 6.12, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[benzyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]propanoate is sourced from PubChem (CID 155933486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).