benzyl N-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-N-(2-oxopropyl)carbamate

C19H28N2O6 — CID 140945914

IUPACbenzyl N-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-N-(2-oxopropyl)carbamate
SMILESCC(=O)CN(OC[C@@H](C)NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C19H28N2O6/c1-14(20-17(23)27-19(3,4)5)12-26-21(11-15(2)22)18(24)25-13-16-9-7-6-8-10-16/h6-10,14H,11-13H2,1-5H3,(H,20,23)/t14-/m1/s1
InChIKeyTXHJSECBFKMARZ-CQSZACIVSA-N
MW380.44 g/mol
LogP3.06
Rot. Bonds8

About benzyl N-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-N-(2-oxopropyl)carbamate

benzyl N-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-N-(2-oxopropyl)carbamate (PubChem CID 140945914) has the molecular formula C19H28N2O6 and a molecular weight of 380.44 g/mol. Its IUPAC name is benzyl N-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-N-(2-oxopropyl)carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-N-(2-oxopropyl)carbamate
PubChem CID140945914
Molecular FormulaC19H28N2O6
Molecular Weight380.44 g/mol
Exact Mass380.19
IUPAC Namebenzyl N-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-N-(2-oxopropyl)carbamate
SMILESCC(=O)CN(OC[C@@H](C)NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C19H28N2O6/c1-14(20-17(23)27-19(3,4)5)12-26-21(11-15(2)22)18(24)25-13-16-9-7-6-8-10-16/h6-10,14H,11-13H2,1-5H3,(H,20,23)/t14-/m1/s1
InChIKeyTXHJSECBFKMARZ-CQSZACIVSA-N
XLogP3.06
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-N-(2-oxopropyl)carbamate?
The IUPAC name of benzyl N-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-N-(2-oxopropyl)carbamate (CID 140945914) is benzyl N-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-N-(2-oxopropyl)carbamate.
What is the SMILES notation for benzyl N-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-N-(2-oxopropyl)carbamate?
The canonical SMILES for benzyl N-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-N-(2-oxopropyl)carbamate is CC(=O)CN(OC[C@@H](C)NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-N-(2-oxopropyl)carbamate?
The InChIKey is TXHJSECBFKMARZ-CQSZACIVSA-N. The full InChI is InChI=1S/C19H28N2O6/c1-14(20-17(23)27-19(3,4)5)12-26-21(11-15(2)22)18(24)25-13-16-9-7-6-8-10-16/h6-10,14H,11-13H2,1-5H3,(H,20,23)/t14-/m1/s1.
What are the key properties of benzyl N-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-N-(2-oxopropyl)carbamate?
benzyl N-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-N-(2-oxopropyl)carbamate has a molecular weight of 380.44 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-N-(2-oxopropyl)carbamate is sourced from PubChem (CID 140945914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).