3-[cyclopropyl-(5-oxo-1,4-diazepane-1-carbonyl)amino]propanoic acid

C12H19N3O4 — CID 63004828

IUPAC3-[cyclopropyl-(5-oxo-1,4-diazepane-1-carbonyl)amino]propanoic acid
SMILESO=C(O)CCN(C(=O)N1CCNC(=O)CC1)C1CC1
InChIInChI=1S/C12H19N3O4/c16-10-3-6-14(8-5-13-10)12(19)15(9-1-2-9)7-4-11(17)18/h9H,1-8H2,(H,13,16)(H,17,18)
InChIKeyLVGIHSZTZGAPHP-UHFFFAOYSA-N
MW269.30 g/mol
LogP-0.13
Rot. Bonds4

About 3-[cyclopropyl-(5-oxo-1,4-diazepane-1-carbonyl)amino]propanoic acid

3-[cyclopropyl-(5-oxo-1,4-diazepane-1-carbonyl)amino]propanoic acid (PubChem CID 63004828) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is 3-[cyclopropyl-(5-oxo-1,4-diazepane-1-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[cyclopropyl-(5-oxo-1,4-diazepane-1-carbonyl)amino]propanoic acid
PubChem CID63004828
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name3-[cyclopropyl-(5-oxo-1,4-diazepane-1-carbonyl)amino]propanoic acid
SMILESO=C(O)CCN(C(=O)N1CCNC(=O)CC1)C1CC1
InChIInChI=1S/C12H19N3O4/c16-10-3-6-14(8-5-13-10)12(19)15(9-1-2-9)7-4-11(17)18/h9H,1-8H2,(H,13,16)(H,17,18)
InChIKeyLVGIHSZTZGAPHP-UHFFFAOYSA-N
XLogP-0.13
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-(5-oxo-1,4-diazepane-1-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[cyclopropyl-(5-oxo-1,4-diazepane-1-carbonyl)amino]propanoic acid (CID 63004828) is 3-[cyclopropyl-(5-oxo-1,4-diazepane-1-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[cyclopropyl-(5-oxo-1,4-diazepane-1-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[cyclopropyl-(5-oxo-1,4-diazepane-1-carbonyl)amino]propanoic acid is O=C(O)CCN(C(=O)N1CCNC(=O)CC1)C1CC1.
What is the InChIKey of 3-[cyclopropyl-(5-oxo-1,4-diazepane-1-carbonyl)amino]propanoic acid?
The InChIKey is LVGIHSZTZGAPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c16-10-3-6-14(8-5-13-10)12(19)15(9-1-2-9)7-4-11(17)18/h9H,1-8H2,(H,13,16)(H,17,18).
What are the key properties of 3-[cyclopropyl-(5-oxo-1,4-diazepane-1-carbonyl)amino]propanoic acid?
3-[cyclopropyl-(5-oxo-1,4-diazepane-1-carbonyl)amino]propanoic acid has a molecular weight of 269.30 g/mol, XLogP of -0.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-(5-oxo-1,4-diazepane-1-carbonyl)amino]propanoic acid is sourced from PubChem (CID 63004828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).