tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-hydroxy-7-oxooctyl]carbamate

C28H36N2O6 — CID 18722211

IUPACtert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-hydroxy-7-oxooctyl]carbamate
SMILESCC(=O)C(O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H36N2O6/c1-18(31)25(32)24(15-9-10-16-29-26(33)36-28(2,3)4)30-27(34)35-17-23-21-13-7-5-11-19(21)20-12-6-8-14-22(20)23/h5-8,11-14,23-25,32H,9-10,15-17H2,1-4H3,(H,29,33)(H,30,34)
InChIKeyVUSAZLVFUMUEOP-UHFFFAOYSA-N
MW496.60 g/mol
LogP4.54
Rot. Bonds10

About tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-hydroxy-7-oxooctyl]carbamate

tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-hydroxy-7-oxooctyl]carbamate (PubChem CID 18722211) has the molecular formula C28H36N2O6 and a molecular weight of 496.60 g/mol. Its IUPAC name is tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-hydroxy-7-oxooctyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-hydroxy-7-oxooctyl]carbamate
PubChem CID18722211
Molecular FormulaC28H36N2O6
Molecular Weight496.60 g/mol
Exact Mass496.26
IUPAC Nametert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-hydroxy-7-oxooctyl]carbamate
SMILESCC(=O)C(O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H36N2O6/c1-18(31)25(32)24(15-9-10-16-29-26(33)36-28(2,3)4)30-27(34)35-17-23-21-13-7-5-11-19(21)20-12-6-8-14-22(20)23/h5-8,11-14,23-25,32H,9-10,15-17H2,1-4H3,(H,29,33)(H,30,34)
InChIKeyVUSAZLVFUMUEOP-UHFFFAOYSA-N
XLogP4.54
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.60
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxoheptyl]carbamate
CID 14352062
tert-butyl N-[(5R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)hexyl]carbamate
CID 129024055
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 70952791
tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(methylamino)-6-oxohexyl]carbamate
CID 135015939
tert-butyl N-[1-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 85422142
(2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 97047006
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 86592271
potassium [(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-trifluoroboranuide
CID 164673893
3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 91977094
2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]acetic acid
CID 129017662
chloromethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 165454773
methyl (2S,3R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-hydroxybutanoate
CID 15138216

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-hydroxy-7-oxooctyl]carbamate?
The IUPAC name of tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-hydroxy-7-oxooctyl]carbamate (CID 18722211) is tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-hydroxy-7-oxooctyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-hydroxy-7-oxooctyl]carbamate?
The canonical SMILES for tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-hydroxy-7-oxooctyl]carbamate is CC(=O)C(O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-hydroxy-7-oxooctyl]carbamate?
The InChIKey is VUSAZLVFUMUEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O6/c1-18(31)25(32)24(15-9-10-16-29-26(33)36-28(2,3)4)30-27(34)35-17-23-21-13-7-5-11-19(21)20-12-6-8-14-22(20)23/h5-8,11-14,23-25,32H,9-10,15-17H2,1-4H3,(H,29,33)(H,30,34).
What are the key properties of tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-hydroxy-7-oxooctyl]carbamate?
tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-hydroxy-7-oxooctyl]carbamate has a molecular weight of 496.60 g/mol, XLogP of 4.54, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-hydroxy-7-oxooctyl]carbamate is sourced from PubChem (CID 18722211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).