3-amino-4-[bis(prop-2-enyl)amino]-4-oxobutanoic acid

C10H16N2O3 — CID 64895862

IUPAC3-amino-4-[bis(prop-2-enyl)amino]-4-oxobutanoic acid
SMILESC=CCN(CC=C)C(=O)C(N)CC(=O)O
InChIInChI=1S/C10H16N2O3/c1-3-5-12(6-4-2)10(15)8(11)7-9(13)14/h3-4,8H,1-2,5-7,11H2,(H,13,14)
InChIKeyDBRFMUQKAXNCSS-UHFFFAOYSA-N
MW212.25 g/mol
LogP-0.01
Rot. Bonds7

About 3-amino-4-[bis(prop-2-enyl)amino]-4-oxobutanoic acid

3-amino-4-[bis(prop-2-enyl)amino]-4-oxobutanoic acid (PubChem CID 64895862) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is 3-amino-4-[bis(prop-2-enyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[bis(prop-2-enyl)amino]-4-oxobutanoic acid
PubChem CID64895862
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Name3-amino-4-[bis(prop-2-enyl)amino]-4-oxobutanoic acid
SMILESC=CCN(CC=C)C(=O)C(N)CC(=O)O
InChIInChI=1S/C10H16N2O3/c1-3-5-12(6-4-2)10(15)8(11)7-9(13)14/h3-4,8H,1-2,5-7,11H2,(H,13,14)
InChIKeyDBRFMUQKAXNCSS-UHFFFAOYSA-N
XLogP-0.01
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[1-(3-Methyl-2-butenyl)-3-oxo-2-piperazinyl]acetic acid
CID 2997442
(3S)-3-amino-4-[di(propan-2-yl)amino]-4-oxobutanoic acid
CID 18649335
3-Amino-4-[di(propan-2-yl)amino]-4-oxobutanoic acid
CID 19804620
(3S)-4-amino-4-oxo-3-(prop-2-enylamino)butanoic acid
CID 53965358
3-Amino-4-(diethylamino)-4-oxobutanoic acid
CID 64894865
3-Amino-4-[methyl(propyl)amino]-4-oxobutanoic acid
CID 64895077
3-Amino-4-[2-(dimethylamino)ethylamino]-4-oxobutanoic acid
CID 64895450
3-Amino-4-(dibutylamino)-4-oxobutanoic acid
CID 64896062
(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid
CID 87118833
(3S)-3-amino-4-[bis(2-aminoethyl)amino]-4-oxobutanoic acid
CID 87365621
3-Amino-4-[bis(prop-2-enyl)amino]butanoic acid
CID 87569151
3-Amino-4-[hydroxy(prop-2-enyl)amino]-4-oxobutanoic acid
CID 88149536

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[bis(prop-2-enyl)amino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[bis(prop-2-enyl)amino]-4-oxobutanoic acid (CID 64895862) is 3-amino-4-[bis(prop-2-enyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[bis(prop-2-enyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[bis(prop-2-enyl)amino]-4-oxobutanoic acid is C=CCN(CC=C)C(=O)C(N)CC(=O)O.
What is the InChIKey of 3-amino-4-[bis(prop-2-enyl)amino]-4-oxobutanoic acid?
The InChIKey is DBRFMUQKAXNCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-3-5-12(6-4-2)10(15)8(11)7-9(13)14/h3-4,8H,1-2,5-7,11H2,(H,13,14).
What are the key properties of 3-amino-4-[bis(prop-2-enyl)amino]-4-oxobutanoic acid?
3-amino-4-[bis(prop-2-enyl)amino]-4-oxobutanoic acid has a molecular weight of 212.25 g/mol, XLogP of -0.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[bis(prop-2-enyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 64895862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).