(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]propanoate;bis(2-methylprop-2-en-1-one);bis(yttrium)

C14H20N2O5Y2-4 — CID 164668554

IUPAC(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]propanoate;bis(2-methylprop-2-en-1-one);bis(yttrium)
SMILESC=C(C)[C-]=O.C=C(C)[C-]=O.[CH2-][C@H]([NH3+])C(=O)N[C@@H]([CH2-])C(=O)[O-].[Y].[Y]
InChIInChI=1S/C6H10N2O3.2C4H5O.2Y/c1-3(7)5(9)8-4(2)6(10)11;2*1-4(2)3-5;;/h3-4H,1-2,7H2,(H,8,9)(H,10,11);2*1H2,2H3;;/q-2;2*-1;;/t3-,4-;;;;/m0..../s1
InChIKeyZVSDPJJXHRVSQH-HAUSNBFGSA-N
MW474.14 g/mol
LogP-2.16
Rot. Bonds5

About (2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]propanoate;bis(2-methylprop-2-en-1-one);bis(yttrium)

(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]propanoate;bis(2-methylprop-2-en-1-one);bis(yttrium) (PubChem CID 164668554) has the molecular formula C14H20N2O5Y2-4 and a molecular weight of 474.14 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]propanoate;bis(2-methylprop-2-en-1-one);bis(yttrium).

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]propanoate;bis(2-methylprop-2-en-1-one);bis(yttrium)
PubChem CID164668554
Molecular FormulaC14H20N2O5Y2-4
Molecular Weight474.14 g/mol
Exact Mass473.95
IUPAC Name(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]propanoate;bis(2-methylprop-2-en-1-one);bis(yttrium)
SMILESC=C(C)[C-]=O.C=C(C)[C-]=O.[CH2-][C@H]([NH3+])C(=O)N[C@@H]([CH2-])C(=O)[O-].[Y].[Y]
InChIInChI=1S/C6H10N2O3.2C4H5O.2Y/c1-3(7)5(9)8-4(2)6(10)11;2*1-4(2)3-5;;/h3-4H,1-2,7H2,(H,8,9)(H,10,11);2*1H2,2H3;;/q-2;2*-1;;/t3-,4-;;;;/m0..../s1
InChIKeyZVSDPJJXHRVSQH-HAUSNBFGSA-N
XLogP-2.16
TPSA131.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.14
LogP ≤ 5-2.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]propanoate;bis(2-methylprop-2-en-1-one);bis(yttrium) with MolForge

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Related Compounds

Methacryloylglycylglycine
CID 10241886
N-(Carboxymethyl)-N,N-dimethyl-3-[(methacryloyl)amino]-1-propanaminium, inner salt
CID 11368171
2-[2-(2-Methylprop-2-enoylamino)propanoylamino]propanoic acid
CID 20493958
N-(2-Methylacryloyl)glycylglycylglycine
CID 20493960
(2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)propanoyl]amino]propanoic acid
CID 54174420
2-[[2-[[2-[(2-Aminoacetyl)amino]acetyl]amino]acetyl]-(2-methylprop-2-enoyl)amino]acetic acid
CID 54478184
2-[Dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azaniumyl]acetate
CID 57539285
Carboxymethyl-dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium
CID 57539286
Acetyl 2-(2-methylprop-2-enoylamino)butaneperoxoate
CID 87079641
2-[Dimethyl-[4-(2-methylprop-2-enoylamino)butyl]azaniumyl]-2-methylpropanoate
CID 87173869
2-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 88288301
2-[Methyl-bis[2-(2-methylprop-2-enoylamino)ethyl]azaniumyl]acetate
CID 117720500

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]propanoate;bis(2-methylprop-2-en-1-one);bis(yttrium)?
The IUPAC name of (2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]propanoate;bis(2-methylprop-2-en-1-one);bis(yttrium) (CID 164668554) is (2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]propanoate;bis(2-methylprop-2-en-1-one);bis(yttrium).
What is the SMILES notation for (2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]propanoate;bis(2-methylprop-2-en-1-one);bis(yttrium)?
The canonical SMILES for (2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]propanoate;bis(2-methylprop-2-en-1-one);bis(yttrium) is C=C(C)[C-]=O.C=C(C)[C-]=O.[CH2-][C@H]([NH3+])C(=O)N[C@@H]([CH2-])C(=O)[O-].[Y].[Y].
What is the InChIKey of (2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]propanoate;bis(2-methylprop-2-en-1-one);bis(yttrium)?
The InChIKey is ZVSDPJJXHRVSQH-HAUSNBFGSA-N. The full InChI is InChI=1S/C6H10N2O3.2C4H5O.2Y/c1-3(7)5(9)8-4(2)6(10)11;2*1-4(2)3-5;;/h3-4H,1-2,7H2,(H,8,9)(H,10,11);2*1H2,2H3;;/q-2;2*-1;;/t3-,4-;;;;/m0..../s1.
What are the key properties of (2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]propanoate;bis(2-methylprop-2-en-1-one);bis(yttrium)?
(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]propanoate;bis(2-methylprop-2-en-1-one);bis(yttrium) has a molecular weight of 474.14 g/mol, XLogP of -2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]propanoate;bis(2-methylprop-2-en-1-one);bis(yttrium) is sourced from PubChem (CID 164668554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).