2,4-diamino-4-oxobutanoic acid;hydrate

C4H10N2O4 — CID 522362

IUPAC2,4-diamino-4-oxobutanoic acid;hydrate
SMILESNC(=O)CC(N)C(=O)O.O
InChIInChI=1S/C4H8N2O3.H2O/c5-2(4(8)9)1-3(6)7;/h2H,1,5H2,(H2,6,7)(H,8,9);1H2
InChIKeyRBMGJIZCEWRQES-UHFFFAOYSA-N
MW150.13 g/mol
LogP-2.55
Rot. Bonds3

About 2,4-diamino-4-oxobutanoic acid;hydrate

2,4-diamino-4-oxobutanoic acid;hydrate (PubChem CID 522362) has the molecular formula C4H10N2O4 and a molecular weight of 150.13 g/mol. Its IUPAC name is 2,4-diamino-4-oxobutanoic acid;hydrate.

Molecular Properties

Compound Name2,4-diamino-4-oxobutanoic acid;hydrate
PubChem CID522362
Molecular FormulaC4H10N2O4
Molecular Weight150.13 g/mol
Exact Mass150.06
IUPAC Name2,4-diamino-4-oxobutanoic acid;hydrate
SMILESNC(=O)CC(N)C(=O)O.O
InChIInChI=1S/C4H8N2O3.H2O/c5-2(4(8)9)1-3(6)7;/h2H,1,5H2,(H2,6,7)(H,8,9);1H2
InChIKeyRBMGJIZCEWRQES-UHFFFAOYSA-N
XLogP-2.55
TPSA137.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.13
LogP ≤ 5-2.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-4-oxobutanoic acid;hydrate?
The IUPAC name of 2,4-diamino-4-oxobutanoic acid;hydrate (CID 522362) is 2,4-diamino-4-oxobutanoic acid;hydrate.
What is the SMILES notation for 2,4-diamino-4-oxobutanoic acid;hydrate?
The canonical SMILES for 2,4-diamino-4-oxobutanoic acid;hydrate is NC(=O)CC(N)C(=O)O.O.
What is the InChIKey of 2,4-diamino-4-oxobutanoic acid;hydrate?
The InChIKey is RBMGJIZCEWRQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N2O3.H2O/c5-2(4(8)9)1-3(6)7;/h2H,1,5H2,(H2,6,7)(H,8,9);1H2.
What are the key properties of 2,4-diamino-4-oxobutanoic acid;hydrate?
2,4-diamino-4-oxobutanoic acid;hydrate has a molecular weight of 150.13 g/mol, XLogP of -2.55, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-4-oxobutanoic acid;hydrate is sourced from PubChem (CID 522362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).