2-ethyl-2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]butanoic acid

C13H25N3O3 — CID 79803729

IUPAC2-ethyl-2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]butanoic acid
SMILESCCC(CC)(NC(=O)N1CCCN(C)CC1)C(=O)O
InChIInChI=1S/C13H25N3O3/c1-4-13(5-2,11(17)18)14-12(19)16-8-6-7-15(3)9-10-16/h4-10H2,1-3H3,(H,14,19)(H,17,18)
InChIKeyLIBDHEHWIIBWQB-UHFFFAOYSA-N
MW271.36 g/mol
LogP0.98
Rot. Bonds4

About 2-ethyl-2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]butanoic acid

2-ethyl-2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]butanoic acid (PubChem CID 79803729) has the molecular formula C13H25N3O3 and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-ethyl-2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]butanoic acid
PubChem CID79803729
Molecular FormulaC13H25N3O3
Molecular Weight271.36 g/mol
Exact Mass271.19
IUPAC Name2-ethyl-2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]butanoic acid
SMILESCCC(CC)(NC(=O)N1CCCN(C)CC1)C(=O)O
InChIInChI=1S/C13H25N3O3/c1-4-13(5-2,11(17)18)14-12(19)16-8-6-7-15(3)9-10-16/h4-10H2,1-3H3,(H,14,19)(H,17,18)
InChIKeyLIBDHEHWIIBWQB-UHFFFAOYSA-N
XLogP0.98
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]butanoic acid?
The IUPAC name of 2-ethyl-2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]butanoic acid (CID 79803729) is 2-ethyl-2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]butanoic acid?
The canonical SMILES for 2-ethyl-2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]butanoic acid is CCC(CC)(NC(=O)N1CCCN(C)CC1)C(=O)O.
What is the InChIKey of 2-ethyl-2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]butanoic acid?
The InChIKey is LIBDHEHWIIBWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3/c1-4-13(5-2,11(17)18)14-12(19)16-8-6-7-15(3)9-10-16/h4-10H2,1-3H3,(H,14,19)(H,17,18).
What are the key properties of 2-ethyl-2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]butanoic acid?
2-ethyl-2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]butanoic acid has a molecular weight of 271.36 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]butanoic acid is sourced from PubChem (CID 79803729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).