3-amino-4-oxo-4-(5-oxo-1,4-diazepan-1-yl)butanoic acid

C9H15N3O4 — CID 64894985

IUPAC3-amino-4-oxo-4-(5-oxo-1,4-diazepan-1-yl)butanoic acid
SMILESNC(CC(=O)O)C(=O)N1CCNC(=O)CC1
InChIInChI=1S/C9H15N3O4/c10-6(5-8(14)15)9(16)12-3-1-7(13)11-2-4-12/h6H,1-5,10H2,(H,11,13)(H,14,15)
InChIKeyGMBMGHQZOVLJFZ-UHFFFAOYSA-N
MW229.24 g/mol
LogP-1.86
Rot. Bonds3

About 3-amino-4-oxo-4-(5-oxo-1,4-diazepan-1-yl)butanoic acid

3-amino-4-oxo-4-(5-oxo-1,4-diazepan-1-yl)butanoic acid (PubChem CID 64894985) has the molecular formula C9H15N3O4 and a molecular weight of 229.24 g/mol. Its IUPAC name is 3-amino-4-oxo-4-(5-oxo-1,4-diazepan-1-yl)butanoic acid.

Molecular Properties

Compound Name3-amino-4-oxo-4-(5-oxo-1,4-diazepan-1-yl)butanoic acid
PubChem CID64894985
Molecular FormulaC9H15N3O4
Molecular Weight229.24 g/mol
Exact Mass229.11
IUPAC Name3-amino-4-oxo-4-(5-oxo-1,4-diazepan-1-yl)butanoic acid
SMILESNC(CC(=O)O)C(=O)N1CCNC(=O)CC1
InChIInChI=1S/C9H15N3O4/c10-6(5-8(14)15)9(16)12-3-1-7(13)11-2-4-12/h6H,1-5,10H2,(H,11,13)(H,14,15)
InChIKeyGMBMGHQZOVLJFZ-UHFFFAOYSA-N
XLogP-1.86
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 5-1.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-oxo-4-(5-oxo-1,4-diazepan-1-yl)butanoic acid?
The IUPAC name of 3-amino-4-oxo-4-(5-oxo-1,4-diazepan-1-yl)butanoic acid (CID 64894985) is 3-amino-4-oxo-4-(5-oxo-1,4-diazepan-1-yl)butanoic acid.
What is the SMILES notation for 3-amino-4-oxo-4-(5-oxo-1,4-diazepan-1-yl)butanoic acid?
The canonical SMILES for 3-amino-4-oxo-4-(5-oxo-1,4-diazepan-1-yl)butanoic acid is NC(CC(=O)O)C(=O)N1CCNC(=O)CC1.
What is the InChIKey of 3-amino-4-oxo-4-(5-oxo-1,4-diazepan-1-yl)butanoic acid?
The InChIKey is GMBMGHQZOVLJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O4/c10-6(5-8(14)15)9(16)12-3-1-7(13)11-2-4-12/h6H,1-5,10H2,(H,11,13)(H,14,15).
What are the key properties of 3-amino-4-oxo-4-(5-oxo-1,4-diazepan-1-yl)butanoic acid?
3-amino-4-oxo-4-(5-oxo-1,4-diazepan-1-yl)butanoic acid has a molecular weight of 229.24 g/mol, XLogP of -1.86, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-oxo-4-(5-oxo-1,4-diazepan-1-yl)butanoic acid is sourced from PubChem (CID 64894985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).