methyl (2S,3R)-2-[[4-[4-(ethoxymethyl)phenyl]benzoyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate

C36H36N2O6 — CID 71045222

IUPACmethyl (2S,3R)-2-[[4-[4-(ethoxymethyl)phenyl]benzoyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
SMILESCCOCc1ccc(-c2ccc(C(=O)N[C@H](C(=O)OC)[C@@H](C)NC(=O)OCC3c4ccccc4-c4ccccc43)cc2)cc1
InChIInChI=1S/C36H36N2O6/c1-4-43-21-24-13-15-25(16-14-24)26-17-19-27(20-18-26)34(39)38-33(35(40)42-3)23(2)37-36(41)44-22-32-30-11-7-5-9-28(30)29-10-6-8-12-31(29)32/h5-20,23,32-33H,4,21-22H2,1-3H3,(H,37,41)(H,38,39)/t23-,33+/m1/s1
InChIKeyMXCQXEHOIKLCOA-NHRFMIRVSA-N
MW592.69 g/mol
LogP6.09
Rot. Bonds11

About methyl (2S,3R)-2-[[4-[4-(ethoxymethyl)phenyl]benzoyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate

methyl (2S,3R)-2-[[4-[4-(ethoxymethyl)phenyl]benzoyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate (PubChem CID 71045222) has the molecular formula C36H36N2O6 and a molecular weight of 592.69 g/mol. Its IUPAC name is methyl (2S,3R)-2-[[4-[4-(ethoxymethyl)phenyl]benzoyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-[[4-[4-(ethoxymethyl)phenyl]benzoyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
PubChem CID71045222
Molecular FormulaC36H36N2O6
Molecular Weight592.69 g/mol
Exact Mass592.26
IUPAC Namemethyl (2S,3R)-2-[[4-[4-(ethoxymethyl)phenyl]benzoyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
SMILESCCOCc1ccc(-c2ccc(C(=O)N[C@H](C(=O)OC)[C@@H](C)NC(=O)OCC3c4ccccc4-c4ccccc43)cc2)cc1
InChIInChI=1S/C36H36N2O6/c1-4-43-21-24-13-15-25(16-14-24)26-17-19-27(20-18-26)34(39)38-33(35(40)42-3)23(2)37-36(41)44-22-32-30-11-7-5-9-28(30)29-10-6-8-12-31(29)32/h5-20,23,32-33H,4,21-22H2,1-3H3,(H,37,41)(H,38,39)/t23-,33+/m1/s1
InChIKeyMXCQXEHOIKLCOA-NHRFMIRVSA-N
XLogP6.09
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.69
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-[[4-[4-(ethoxymethyl)phenyl]benzoyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate?
The IUPAC name of methyl (2S,3R)-2-[[4-[4-(ethoxymethyl)phenyl]benzoyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate (CID 71045222) is methyl (2S,3R)-2-[[4-[4-(ethoxymethyl)phenyl]benzoyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate.
What is the SMILES notation for methyl (2S,3R)-2-[[4-[4-(ethoxymethyl)phenyl]benzoyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate?
The canonical SMILES for methyl (2S,3R)-2-[[4-[4-(ethoxymethyl)phenyl]benzoyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate is CCOCc1ccc(-c2ccc(C(=O)N[C@H](C(=O)OC)[C@@H](C)NC(=O)OCC3c4ccccc4-c4ccccc43)cc2)cc1.
What is the InChIKey of methyl (2S,3R)-2-[[4-[4-(ethoxymethyl)phenyl]benzoyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate?
The InChIKey is MXCQXEHOIKLCOA-NHRFMIRVSA-N. The full InChI is InChI=1S/C36H36N2O6/c1-4-43-21-24-13-15-25(16-14-24)26-17-19-27(20-18-26)34(39)38-33(35(40)42-3)23(2)37-36(41)44-22-32-30-11-7-5-9-28(30)29-10-6-8-12-31(29)32/h5-20,23,32-33H,4,21-22H2,1-3H3,(H,37,41)(H,38,39)/t23-,33+/m1/s1.
What are the key properties of methyl (2S,3R)-2-[[4-[4-(ethoxymethyl)phenyl]benzoyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate?
methyl (2S,3R)-2-[[4-[4-(ethoxymethyl)phenyl]benzoyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate has a molecular weight of 592.69 g/mol, XLogP of 6.09, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-[[4-[4-(ethoxymethyl)phenyl]benzoyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 71045222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).