tert-butyl N-[6-amino-1-(2-methoxyethylamino)-1-oxohexan-2-yl]carbamate

C14H29N3O4 — CID 22089223

IUPACtert-butyl N-[6-amino-1-(2-methoxyethylamino)-1-oxohexan-2-yl]carbamate
SMILESCOCCNC(=O)C(CCCCN)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H29N3O4/c1-14(2,3)21-13(19)17-11(7-5-6-8-15)12(18)16-9-10-20-4/h11H,5-10,15H2,1-4H3,(H,16,18)(H,17,19)
InChIKeyABQAAJHJKASPDU-UHFFFAOYSA-N
MW303.40 g/mol
LogP0.77
Rot. Bonds9

About tert-butyl N-[6-amino-1-(2-methoxyethylamino)-1-oxohexan-2-yl]carbamate

tert-butyl N-[6-amino-1-(2-methoxyethylamino)-1-oxohexan-2-yl]carbamate (PubChem CID 22089223) has the molecular formula C14H29N3O4 and a molecular weight of 303.40 g/mol. Its IUPAC name is tert-butyl N-[6-amino-1-(2-methoxyethylamino)-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-amino-1-(2-methoxyethylamino)-1-oxohexan-2-yl]carbamate
PubChem CID22089223
Molecular FormulaC14H29N3O4
Molecular Weight303.40 g/mol
Exact Mass303.22
IUPAC Nametert-butyl N-[6-amino-1-(2-methoxyethylamino)-1-oxohexan-2-yl]carbamate
SMILESCOCCNC(=O)C(CCCCN)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H29N3O4/c1-14(2,3)21-13(19)17-11(7-5-6-8-15)12(18)16-9-10-20-4/h11H,5-10,15H2,1-4H3,(H,16,18)(H,17,19)
InChIKeyABQAAJHJKASPDU-UHFFFAOYSA-N
XLogP0.77
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-amino-1-(2-methoxyethylamino)-1-oxohexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[6-amino-1-(2-methoxyethylamino)-1-oxohexan-2-yl]carbamate (CID 22089223) is tert-butyl N-[6-amino-1-(2-methoxyethylamino)-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-amino-1-(2-methoxyethylamino)-1-oxohexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-amino-1-(2-methoxyethylamino)-1-oxohexan-2-yl]carbamate is COCCNC(=O)C(CCCCN)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[6-amino-1-(2-methoxyethylamino)-1-oxohexan-2-yl]carbamate?
The InChIKey is ABQAAJHJKASPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O4/c1-14(2,3)21-13(19)17-11(7-5-6-8-15)12(18)16-9-10-20-4/h11H,5-10,15H2,1-4H3,(H,16,18)(H,17,19).
What are the key properties of tert-butyl N-[6-amino-1-(2-methoxyethylamino)-1-oxohexan-2-yl]carbamate?
tert-butyl N-[6-amino-1-(2-methoxyethylamino)-1-oxohexan-2-yl]carbamate has a molecular weight of 303.40 g/mol, XLogP of 0.77, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-amino-1-(2-methoxyethylamino)-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 22089223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).