2-(5-carboxy-7-oxo-1,4-diazepan-1-yl)butanedioic acid

C10H14N2O7 — CID 22088868

IUPAC2-(5-carboxy-7-oxo-1,4-diazepan-1-yl)butanedioic acid
SMILESO=C(O)CC(C(=O)O)N1CCNC(C(=O)O)CC1=O
InChIInChI=1S/C10H14N2O7/c13-7-3-5(9(16)17)11-1-2-12(7)6(10(18)19)4-8(14)15/h5-6,11H,1-4H2,(H,14,15)(H,16,17)(H,18,19)
InChIKeyUGFZNZWODOSWNP-UHFFFAOYSA-N
MW274.23 g/mol
LogP-1.81
Rot. Bonds5

About 2-(5-carboxy-7-oxo-1,4-diazepan-1-yl)butanedioic acid

2-(5-carboxy-7-oxo-1,4-diazepan-1-yl)butanedioic acid (PubChem CID 22088868) has the molecular formula C10H14N2O7 and a molecular weight of 274.23 g/mol. Its IUPAC name is 2-(5-carboxy-7-oxo-1,4-diazepan-1-yl)butanedioic acid.

Molecular Properties

Compound Name2-(5-carboxy-7-oxo-1,4-diazepan-1-yl)butanedioic acid
PubChem CID22088868
Molecular FormulaC10H14N2O7
Molecular Weight274.23 g/mol
Exact Mass274.08
IUPAC Name2-(5-carboxy-7-oxo-1,4-diazepan-1-yl)butanedioic acid
SMILESO=C(O)CC(C(=O)O)N1CCNC(C(=O)O)CC1=O
InChIInChI=1S/C10H14N2O7/c13-7-3-5(9(16)17)11-1-2-12(7)6(10(18)19)4-8(14)15/h5-6,11H,1-4H2,(H,14,15)(H,16,17)(H,18,19)
InChIKeyUGFZNZWODOSWNP-UHFFFAOYSA-N
XLogP-1.81
TPSA144.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.23
LogP ≤ 5-1.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-carboxy-7-oxo-1,4-diazepan-1-yl)butanedioic acid?
The IUPAC name of 2-(5-carboxy-7-oxo-1,4-diazepan-1-yl)butanedioic acid (CID 22088868) is 2-(5-carboxy-7-oxo-1,4-diazepan-1-yl)butanedioic acid.
What is the SMILES notation for 2-(5-carboxy-7-oxo-1,4-diazepan-1-yl)butanedioic acid?
The canonical SMILES for 2-(5-carboxy-7-oxo-1,4-diazepan-1-yl)butanedioic acid is O=C(O)CC(C(=O)O)N1CCNC(C(=O)O)CC1=O.
What is the InChIKey of 2-(5-carboxy-7-oxo-1,4-diazepan-1-yl)butanedioic acid?
The InChIKey is UGFZNZWODOSWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O7/c13-7-3-5(9(16)17)11-1-2-12(7)6(10(18)19)4-8(14)15/h5-6,11H,1-4H2,(H,14,15)(H,16,17)(H,18,19).
What are the key properties of 2-(5-carboxy-7-oxo-1,4-diazepan-1-yl)butanedioic acid?
2-(5-carboxy-7-oxo-1,4-diazepan-1-yl)butanedioic acid has a molecular weight of 274.23 g/mol, XLogP of -1.81, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-carboxy-7-oxo-1,4-diazepan-1-yl)butanedioic acid is sourced from PubChem (CID 22088868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).