tert-butyl 6-amino-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoylamino]hexanoate;tert-butyl propanoate

C24H47N3O7 — CID 143672013

IUPACtert-butyl 6-amino-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoylamino]hexanoate;tert-butyl propanoate
SMILESCC(C)(C)OC(=O)CNC(=O)NC(CCCCN)C(=O)OC(C)(C)C.CCC(=O)OC(C)(C)C
InChIInChI=1S/C17H33N3O5.C7H14O2/c1-16(2,3)24-13(21)11-19-15(23)20-12(9-7-8-10-18)14(22)25-17(4,5)6;1-5-6(8)9-7(2,3)4/h12H,7-11,18H2,1-6H3,(H2,19,20,23);5H2,1-4H3
InChIKeyIRMQMIMZQGFNRM-UHFFFAOYSA-N
MW489.65 g/mol
LogP3.20
Rot. Bonds9

About tert-butyl 6-amino-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoylamino]hexanoate;tert-butyl propanoate

tert-butyl 6-amino-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoylamino]hexanoate;tert-butyl propanoate (PubChem CID 143672013) has the molecular formula C24H47N3O7 and a molecular weight of 489.65 g/mol. Its IUPAC name is tert-butyl 6-amino-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoylamino]hexanoate;tert-butyl propanoate.

Molecular Properties

Compound Nametert-butyl 6-amino-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoylamino]hexanoate;tert-butyl propanoate
PubChem CID143672013
Molecular FormulaC24H47N3O7
Molecular Weight489.65 g/mol
Exact Mass489.34
IUPAC Nametert-butyl 6-amino-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoylamino]hexanoate;tert-butyl propanoate
SMILESCC(C)(C)OC(=O)CNC(=O)NC(CCCCN)C(=O)OC(C)(C)C.CCC(=O)OC(C)(C)C
InChIInChI=1S/C17H33N3O5.C7H14O2/c1-16(2,3)24-13(21)11-19-15(23)20-12(9-7-8-10-18)14(22)25-17(4,5)6;1-5-6(8)9-7(2,3)4/h12H,7-11,18H2,1-6H3,(H2,19,20,23);5H2,1-4H3
InChIKeyIRMQMIMZQGFNRM-UHFFFAOYSA-N
XLogP3.20
TPSA146.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.65
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-amino-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoylamino]hexanoate;tert-butyl propanoate?
The IUPAC name of tert-butyl 6-amino-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoylamino]hexanoate;tert-butyl propanoate (CID 143672013) is tert-butyl 6-amino-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoylamino]hexanoate;tert-butyl propanoate.
What is the SMILES notation for tert-butyl 6-amino-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoylamino]hexanoate;tert-butyl propanoate?
The canonical SMILES for tert-butyl 6-amino-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoylamino]hexanoate;tert-butyl propanoate is CC(C)(C)OC(=O)CNC(=O)NC(CCCCN)C(=O)OC(C)(C)C.CCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-amino-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoylamino]hexanoate;tert-butyl propanoate?
The InChIKey is IRMQMIMZQGFNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O5.C7H14O2/c1-16(2,3)24-13(21)11-19-15(23)20-12(9-7-8-10-18)14(22)25-17(4,5)6;1-5-6(8)9-7(2,3)4/h12H,7-11,18H2,1-6H3,(H2,19,20,23);5H2,1-4H3.
What are the key properties of tert-butyl 6-amino-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoylamino]hexanoate;tert-butyl propanoate?
tert-butyl 6-amino-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoylamino]hexanoate;tert-butyl propanoate has a molecular weight of 489.65 g/mol, XLogP of 3.20, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-amino-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoylamino]hexanoate;tert-butyl propanoate is sourced from PubChem (CID 143672013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).