tert-butyl N-[2-[4-[1-[(2-aminoacetyl)-methylamino]-2-oxoethyl]phenoxy]ethyl]carbamate

C18H27N3O5 — CID 145311121

IUPACtert-butyl N-[2-[4-[1-[(2-aminoacetyl)-methylamino]-2-oxoethyl]phenoxy]ethyl]carbamate
SMILESCN(C(=O)CN)C(C=O)c1ccc(OCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H27N3O5/c1-18(2,3)26-17(24)20-9-10-25-14-7-5-13(6-8-14)15(12-22)21(4)16(23)11-19/h5-8,12,15H,9-11,19H2,1-4H3,(H,20,24)
InChIKeySGDHRZBPICULKR-UHFFFAOYSA-N
MW365.43 g/mol
LogP1.25
Rot. Bonds8

About tert-butyl N-[2-[4-[1-[(2-aminoacetyl)-methylamino]-2-oxoethyl]phenoxy]ethyl]carbamate

tert-butyl N-[2-[4-[1-[(2-aminoacetyl)-methylamino]-2-oxoethyl]phenoxy]ethyl]carbamate (PubChem CID 145311121) has the molecular formula C18H27N3O5 and a molecular weight of 365.43 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[1-[(2-aminoacetyl)-methylamino]-2-oxoethyl]phenoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[1-[(2-aminoacetyl)-methylamino]-2-oxoethyl]phenoxy]ethyl]carbamate
PubChem CID145311121
Molecular FormulaC18H27N3O5
Molecular Weight365.43 g/mol
Exact Mass365.20
IUPAC Nametert-butyl N-[2-[4-[1-[(2-aminoacetyl)-methylamino]-2-oxoethyl]phenoxy]ethyl]carbamate
SMILESCN(C(=O)CN)C(C=O)c1ccc(OCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H27N3O5/c1-18(2,3)26-17(24)20-9-10-25-14-7-5-13(6-8-14)15(12-22)21(4)16(23)11-19/h5-8,12,15H,9-11,19H2,1-4H3,(H,20,24)
InChIKeySGDHRZBPICULKR-UHFFFAOYSA-N
XLogP1.25
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 N-[2-[4-[1-[(2-aminoacetyl)-methylamino]-2-oxoethyl]phenoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[1-[(2-aminoacetyl)-methylamino]-2-oxoethyl]phenoxy]ethyl]carbamate (CID 145311121) is tert-butyl N-[2-[4-[1-[(2-aminoacetyl)-methylamino]-2-oxoethyl]phenoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[1-[(2-aminoacetyl)-methylamino]-2-oxoethyl]phenoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[1-[(2-aminoacetyl)-methylamino]-2-oxoethyl]phenoxy]ethyl]carbamate is CN(C(=O)CN)C(C=O)c1ccc(OCCNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[2-[4-[1-[(2-aminoacetyl)-methylamino]-2-oxoethyl]phenoxy]ethyl]carbamate?
The InChIKey is SGDHRZBPICULKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O5/c1-18(2,3)26-17(24)20-9-10-25-14-7-5-13(6-8-14)15(12-22)21(4)16(23)11-19/h5-8,12,15H,9-11,19H2,1-4H3,(H,20,24).
What are the key properties of tert-butyl N-[2-[4-[1-[(2-aminoacetyl)-methylamino]-2-oxoethyl]phenoxy]ethyl]carbamate?
tert-butyl N-[2-[4-[1-[(2-aminoacetyl)-methylamino]-2-oxoethyl]phenoxy]ethyl]carbamate has a molecular weight of 365.43 g/mol, XLogP of 1.25, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[1-[(2-aminoacetyl)-methylamino]-2-oxoethyl]phenoxy]ethyl]carbamate is sourced from PubChem (CID 145311121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).