4-amino-4-oxo-2-(2-oxoazepan-1-yl)butanoic acid

C10H16N2O4 — CID 90741938

IUPAC4-amino-4-oxo-2-(2-oxoazepan-1-yl)butanoic acid
SMILESNC(=O)CC(C(=O)O)N1CCCCCC1=O
InChIInChI=1S/C10H16N2O4/c11-8(13)6-7(10(15)16)12-5-3-1-2-4-9(12)14/h7H,1-6H2,(H2,11,13)(H,15,16)
InChIKeyROBYSMFVLFMALW-UHFFFAOYSA-N
MW228.25 g/mol
LogP-0.28
Rot. Bonds4

About 4-amino-4-oxo-2-(2-oxoazepan-1-yl)butanoic acid

4-amino-4-oxo-2-(2-oxoazepan-1-yl)butanoic acid (PubChem CID 90741938) has the molecular formula C10H16N2O4 and a molecular weight of 228.25 g/mol. Its IUPAC name is 4-amino-4-oxo-2-(2-oxoazepan-1-yl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-oxo-2-(2-oxoazepan-1-yl)butanoic acid
PubChem CID90741938
Molecular FormulaC10H16N2O4
Molecular Weight228.25 g/mol
Exact Mass228.11
IUPAC Name4-amino-4-oxo-2-(2-oxoazepan-1-yl)butanoic acid
SMILESNC(=O)CC(C(=O)O)N1CCCCCC1=O
InChIInChI=1S/C10H16N2O4/c11-8(13)6-7(10(15)16)12-5-3-1-2-4-9(12)14/h7H,1-6H2,(H2,11,13)(H,15,16)
InChIKeyROBYSMFVLFMALW-UHFFFAOYSA-N
XLogP-0.28
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-amino-4-oxo-2-(2-oxoazepan-1-yl)butanoic acid?
The IUPAC name of 4-amino-4-oxo-2-(2-oxoazepan-1-yl)butanoic acid (CID 90741938) is 4-amino-4-oxo-2-(2-oxoazepan-1-yl)butanoic acid.
What is the SMILES notation for 4-amino-4-oxo-2-(2-oxoazepan-1-yl)butanoic acid?
The canonical SMILES for 4-amino-4-oxo-2-(2-oxoazepan-1-yl)butanoic acid is NC(=O)CC(C(=O)O)N1CCCCCC1=O.
What is the InChIKey of 4-amino-4-oxo-2-(2-oxoazepan-1-yl)butanoic acid?
The InChIKey is ROBYSMFVLFMALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4/c11-8(13)6-7(10(15)16)12-5-3-1-2-4-9(12)14/h7H,1-6H2,(H2,11,13)(H,15,16).
What are the key properties of 4-amino-4-oxo-2-(2-oxoazepan-1-yl)butanoic acid?
4-amino-4-oxo-2-(2-oxoazepan-1-yl)butanoic acid has a molecular weight of 228.25 g/mol, XLogP of -0.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-oxo-2-(2-oxoazepan-1-yl)butanoic acid is sourced from PubChem (CID 90741938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).