3-amino-4-hydrazinyl-4-oxobutanoic acid;dihydrochloride

C4H11Cl2N3O3 — CID 138991140

IUPAC3-amino-4-hydrazinyl-4-oxobutanoic acid;dihydrochloride
SMILESCl.Cl.NNC(=O)C(N)CC(=O)O
InChIInChI=1S/C4H9N3O3.2ClH/c5-2(1-3(8)9)4(10)7-6;;/h2H,1,5-6H2,(H,7,10)(H,8,9);2*1H
InChIKeyKXNLADYNBFQRMO-UHFFFAOYSA-N
MW220.06 g/mol
LogP-1.38
Rot. Bonds3

About 3-amino-4-hydrazinyl-4-oxobutanoic acid;dihydrochloride

3-amino-4-hydrazinyl-4-oxobutanoic acid;dihydrochloride (PubChem CID 138991140) has the molecular formula C4H11Cl2N3O3 and a molecular weight of 220.06 g/mol. Its IUPAC name is 3-amino-4-hydrazinyl-4-oxobutanoic acid;dihydrochloride.

Molecular Properties

Compound Name3-amino-4-hydrazinyl-4-oxobutanoic acid;dihydrochloride
PubChem CID138991140
Molecular FormulaC4H11Cl2N3O3
Molecular Weight220.06 g/mol
Exact Mass219.02
IUPAC Name3-amino-4-hydrazinyl-4-oxobutanoic acid;dihydrochloride
SMILESCl.Cl.NNC(=O)C(N)CC(=O)O
InChIInChI=1S/C4H9N3O3.2ClH/c5-2(1-3(8)9)4(10)7-6;;/h2H,1,5-6H2,(H,7,10)(H,8,9);2*1H
InChIKeyKXNLADYNBFQRMO-UHFFFAOYSA-N
XLogP-1.38
TPSA118.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.06
LogP ≤ 5-1.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-hydrazinyl-4-oxobutanoic acid
CID 18780182
2-aminobutanedihydrazide
CID 13018203
(3S)-3-amino-4-(1,3-dihydroxypropan-2-ylamino)-4-oxobutanoic acid
CID 22791850
4-amino-5-hydrazinyl-5-oxopentanoic acid
CID 19915596
2-(15N)azanyl(113C)butanedioic acid;hydrochloride
CID 171689483
(2S)-2-[(2-amino-3-carboxypropanoyl)amino]butanedioic acid
CID 87433801
3-amino-4-(1-carboxypropan-2-ylamino)-4-oxobutanoic acid
CID 64895941
3-amino-4-[[(1R)-1-carboxyethyl]amino]-4-oxobutanoic acid
CID 22824551
(3S)-3-amino-4-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoic acid
CID 175971563
(3R)-3-amino-4-[[(2R)-2-aminopropanoyl]amino]-4-oxobutanoic acid
CID 174458193
(3S)-3-amino-4-(2-carboxyethylamino)-4-oxobutanoic acid
CID 7019995
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 175785788

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-hydrazinyl-4-oxobutanoic acid;dihydrochloride?
The IUPAC name of 3-amino-4-hydrazinyl-4-oxobutanoic acid;dihydrochloride (CID 138991140) is 3-amino-4-hydrazinyl-4-oxobutanoic acid;dihydrochloride.
What is the SMILES notation for 3-amino-4-hydrazinyl-4-oxobutanoic acid;dihydrochloride?
The canonical SMILES for 3-amino-4-hydrazinyl-4-oxobutanoic acid;dihydrochloride is Cl.Cl.NNC(=O)C(N)CC(=O)O.
What is the InChIKey of 3-amino-4-hydrazinyl-4-oxobutanoic acid;dihydrochloride?
The InChIKey is KXNLADYNBFQRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9N3O3.2ClH/c5-2(1-3(8)9)4(10)7-6;;/h2H,1,5-6H2,(H,7,10)(H,8,9);2*1H.
What are the key properties of 3-amino-4-hydrazinyl-4-oxobutanoic acid;dihydrochloride?
3-amino-4-hydrazinyl-4-oxobutanoic acid;dihydrochloride has a molecular weight of 220.06 g/mol, XLogP of -1.38, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-hydrazinyl-4-oxobutanoic acid;dihydrochloride is sourced from PubChem (CID 138991140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).