1-O-benzyl 5-O-tert-butyl (2R)-2-[[(2R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanedioate

C39H47N3O9 — CID 166040015

IUPAC1-O-benzyl 5-O-tert-butyl (2R)-2-[[(2R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanedioate
SMILESCC(C)(C)OC(=O)CC[C@@H](NC(=O)[C@@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C39H47N3O9/c1-38(2,3)50-33(43)21-20-31(35(45)48-23-25-14-8-7-9-15-25)41-34(44)32(42-37(47)51-39(4,5)6)22-40-36(46)49-24-30-28-18-12-10-16-26(28)27-17-11-13-19-29(27)30/h7-19,30-32H,20-24H2,1-6H3,(H,40,46)(H,41,44)(H,42,47)/t31-,32-/m1/s1
InChIKeyGCRBCFHZSIWGPL-ROJLCIKYSA-N
MW701.82 g/mol
LogP5.77
Rot. Bonds13

About 1-O-benzyl 5-O-tert-butyl (2R)-2-[[(2R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanedioate

1-O-benzyl 5-O-tert-butyl (2R)-2-[[(2R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanedioate (PubChem CID 166040015) has the molecular formula C39H47N3O9 and a molecular weight of 701.82 g/mol. Its IUPAC name is 1-O-benzyl 5-O-tert-butyl (2R)-2-[[(2R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanedioate.

Molecular Properties

Compound Name1-O-benzyl 5-O-tert-butyl (2R)-2-[[(2R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanedioate
PubChem CID166040015
Molecular FormulaC39H47N3O9
Molecular Weight701.82 g/mol
Exact Mass701.33
IUPAC Name1-O-benzyl 5-O-tert-butyl (2R)-2-[[(2R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanedioate
SMILESCC(C)(C)OC(=O)CC[C@@H](NC(=O)[C@@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C39H47N3O9/c1-38(2,3)50-33(43)21-20-31(35(45)48-23-25-14-8-7-9-15-25)41-34(44)32(42-37(47)51-39(4,5)6)22-40-36(46)49-24-30-28-18-12-10-16-26(28)27-17-11-13-19-29(27)30/h7-19,30-32H,20-24H2,1-6H3,(H,40,46)(H,41,44)(H,42,47)/t31-,32-/m1/s1
InChIKeyGCRBCFHZSIWGPL-ROJLCIKYSA-N
XLogP5.77
TPSA158.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.82
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-O-benzyl 5-O-tert-butyl (2R)-2-[[(2R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanedioate with MolForge

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Related Compounds

1-O-benzyl 5-O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 51349741
1-O-benzyl 5-O-cyclohexyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]pentanedioate
CID 42624902
dibenzyl (2S)-2-[[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]pentanedioate
CID 166162374
tert-butyl 19-[[(2S)-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-1,5-dioxo-1-phenylmethoxypentan-2-yl]amino]-19-oxononadecanoate
CID 141489252
tert-butyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxo-5-(propan-2-ylamino)pentanoate
CID 138631470
5-O-tert-butyl 1-O-ethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
CID 126640932
benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-(2-methylphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 22942141
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;hydrate
CID 71317335
benzyl (2S)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoate
CID 131731955
dibenzyl 2-[[2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoylamino]-5-oxopentanoyl]amino]pentanedioate
CID 166964600
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

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 5-O-tert-butyl (2R)-2-[[(2R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanedioate?
The IUPAC name of 1-O-benzyl 5-O-tert-butyl (2R)-2-[[(2R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanedioate (CID 166040015) is 1-O-benzyl 5-O-tert-butyl (2R)-2-[[(2R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanedioate.
What is the SMILES notation for 1-O-benzyl 5-O-tert-butyl (2R)-2-[[(2R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanedioate?
The canonical SMILES for 1-O-benzyl 5-O-tert-butyl (2R)-2-[[(2R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanedioate is CC(C)(C)OC(=O)CC[C@@H](NC(=O)[C@@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 5-O-tert-butyl (2R)-2-[[(2R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanedioate?
The InChIKey is GCRBCFHZSIWGPL-ROJLCIKYSA-N. The full InChI is InChI=1S/C39H47N3O9/c1-38(2,3)50-33(43)21-20-31(35(45)48-23-25-14-8-7-9-15-25)41-34(44)32(42-37(47)51-39(4,5)6)22-40-36(46)49-24-30-28-18-12-10-16-26(28)27-17-11-13-19-29(27)30/h7-19,30-32H,20-24H2,1-6H3,(H,40,46)(H,41,44)(H,42,47)/t31-,32-/m1/s1.
What are the key properties of 1-O-benzyl 5-O-tert-butyl (2R)-2-[[(2R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanedioate?
1-O-benzyl 5-O-tert-butyl (2R)-2-[[(2R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanedioate has a molecular weight of 701.82 g/mol, XLogP of 5.77, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 5-O-tert-butyl (2R)-2-[[(2R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanedioate is sourced from PubChem (CID 166040015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).