2,2-diamino-4-butoxy-4-oxobutanoic acid

C8H16N2O4 — CID 18364598

IUPAC2,2-diamino-4-butoxy-4-oxobutanoic acid
SMILESCCCCOC(=O)CC(N)(N)C(=O)O
InChIInChI=1S/C8H16N2O4/c1-2-3-4-14-6(11)5-8(9,10)7(12)13/h2-5,9-10H2,1H3,(H,12,13)
InChIKeySGZXLDRSKVRZKT-UHFFFAOYSA-N
MW204.23 g/mol
LogP-0.58
Rot. Bonds6

About 2,2-diamino-4-butoxy-4-oxobutanoic acid

2,2-diamino-4-butoxy-4-oxobutanoic acid (PubChem CID 18364598) has the molecular formula C8H16N2O4 and a molecular weight of 204.23 g/mol. Its IUPAC name is 2,2-diamino-4-butoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name2,2-diamino-4-butoxy-4-oxobutanoic acid
PubChem CID18364598
Molecular FormulaC8H16N2O4
Molecular Weight204.23 g/mol
Exact Mass204.11
IUPAC Name2,2-diamino-4-butoxy-4-oxobutanoic acid
SMILESCCCCOC(=O)CC(N)(N)C(=O)O
InChIInChI=1S/C8H16N2O4/c1-2-3-4-14-6(11)5-8(9,10)7(12)13/h2-5,9-10H2,1H3,(H,12,13)
InChIKeySGZXLDRSKVRZKT-UHFFFAOYSA-N
XLogP-0.58
TPSA115.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-butoxy-2-methyl-4-oxobutanoic acid
CID 54294843
2-(2-butoxy-2-oxoethyl)-4-decoxy-2-hydroxy-4-oxobutanoic acid
CID 150169432
butyl 3-hydroxy-3-methylbutanoate
CID 54482919
butyl 3,3-dihydroxybutanoate
CID 166790981
butyl 3,3-dibutylheptanoate
CID 87595371
pentyl 3-amino-3-methylbutanoate
CID 64701395
butyl 3-carboxyoxy-3-methylbutanoate
CID 88926419
tributyl 2-hydroxypropane-1,2,3-tricarboxylate;hydrate
CID 141282319
2-(2-decoxy-2-oxoethyl)-2-hydroxy-4-oxo-4-propoxybutanoic acid
CID 151183118
2-[(4-butoxy-2-methyl-4-oxobutan-2-yl)amino]acetic acid
CID 140557146
3-butoxy-3-oxopropanoic acid
CID 21201188
2-(2-hexacosoxy-2-oxoethyl)-2-hydroxybutanedioic acid
CID 175138993

Frequently Asked Questions

What is the IUPAC name of 2,2-diamino-4-butoxy-4-oxobutanoic acid?
The IUPAC name of 2,2-diamino-4-butoxy-4-oxobutanoic acid (CID 18364598) is 2,2-diamino-4-butoxy-4-oxobutanoic acid.
What is the SMILES notation for 2,2-diamino-4-butoxy-4-oxobutanoic acid?
The canonical SMILES for 2,2-diamino-4-butoxy-4-oxobutanoic acid is CCCCOC(=O)CC(N)(N)C(=O)O.
What is the InChIKey of 2,2-diamino-4-butoxy-4-oxobutanoic acid?
The InChIKey is SGZXLDRSKVRZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O4/c1-2-3-4-14-6(11)5-8(9,10)7(12)13/h2-5,9-10H2,1H3,(H,12,13).
What are the key properties of 2,2-diamino-4-butoxy-4-oxobutanoic acid?
2,2-diamino-4-butoxy-4-oxobutanoic acid has a molecular weight of 204.23 g/mol, XLogP of -0.58, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diamino-4-butoxy-4-oxobutanoic acid is sourced from PubChem (CID 18364598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).