tert-butyl N-[3-amino-2-(cyclopropylmethylamino)-3-oxopropyl]-N-tert-butylcarbamate

C16H31N3O3 — CID 107446412

IUPACtert-butyl N-[3-amino-2-(cyclopropylmethylamino)-3-oxopropyl]-N-tert-butylcarbamate
SMILESCC(C)(C)OC(=O)N(CC(NCC1CC1)C(N)=O)C(C)(C)C
InChIInChI=1S/C16H31N3O3/c1-15(2,3)19(14(21)22-16(4,5)6)10-12(13(17)20)18-9-11-7-8-11/h11-12,18H,7-10H2,1-6H3,(H2,17,20)
InChIKeyYNYHZHUGPBGJON-UHFFFAOYSA-N
MW313.44 g/mol
LogP1.88
Rot. Bonds6

About tert-butyl N-[3-amino-2-(cyclopropylmethylamino)-3-oxopropyl]-N-tert-butylcarbamate

tert-butyl N-[3-amino-2-(cyclopropylmethylamino)-3-oxopropyl]-N-tert-butylcarbamate (PubChem CID 107446412) has the molecular formula C16H31N3O3 and a molecular weight of 313.44 g/mol. Its IUPAC name is tert-butyl N-[3-amino-2-(cyclopropylmethylamino)-3-oxopropyl]-N-tert-butylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-amino-2-(cyclopropylmethylamino)-3-oxopropyl]-N-tert-butylcarbamate
PubChem CID107446412
Molecular FormulaC16H31N3O3
Molecular Weight313.44 g/mol
Exact Mass313.24
IUPAC Nametert-butyl N-[3-amino-2-(cyclopropylmethylamino)-3-oxopropyl]-N-tert-butylcarbamate
SMILESCC(C)(C)OC(=O)N(CC(NCC1CC1)C(N)=O)C(C)(C)C
InChIInChI=1S/C16H31N3O3/c1-15(2,3)19(14(21)22-16(4,5)6)10-12(13(17)20)18-9-11-7-8-11/h11-12,18H,7-10H2,1-6H3,(H2,17,20)
InChIKeyYNYHZHUGPBGJON-UHFFFAOYSA-N
XLogP1.88
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[3-amino-2-(cyclopropylmethylamino)-3-oxopropyl]-N-tert-butylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-amino-2-(cyclopropylmethylamino)-3-oxopropyl]-N-tert-butylcarbamate?
The IUPAC name of tert-butyl N-[3-amino-2-(cyclopropylmethylamino)-3-oxopropyl]-N-tert-butylcarbamate (CID 107446412) is tert-butyl N-[3-amino-2-(cyclopropylmethylamino)-3-oxopropyl]-N-tert-butylcarbamate.
What is the SMILES notation for tert-butyl N-[3-amino-2-(cyclopropylmethylamino)-3-oxopropyl]-N-tert-butylcarbamate?
The canonical SMILES for tert-butyl N-[3-amino-2-(cyclopropylmethylamino)-3-oxopropyl]-N-tert-butylcarbamate is CC(C)(C)OC(=O)N(CC(NCC1CC1)C(N)=O)C(C)(C)C.
What is the InChIKey of tert-butyl N-[3-amino-2-(cyclopropylmethylamino)-3-oxopropyl]-N-tert-butylcarbamate?
The InChIKey is YNYHZHUGPBGJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O3/c1-15(2,3)19(14(21)22-16(4,5)6)10-12(13(17)20)18-9-11-7-8-11/h11-12,18H,7-10H2,1-6H3,(H2,17,20).
What are the key properties of tert-butyl N-[3-amino-2-(cyclopropylmethylamino)-3-oxopropyl]-N-tert-butylcarbamate?
tert-butyl N-[3-amino-2-(cyclopropylmethylamino)-3-oxopropyl]-N-tert-butylcarbamate has a molecular weight of 313.44 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-amino-2-(cyclopropylmethylamino)-3-oxopropyl]-N-tert-butylcarbamate is sourced from PubChem (CID 107446412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).