calcium bis((2S)-5-hydroxy-2-(2-methylprop-2-enoylamino)-5-oxopentanoate)

C18H24CaN2O10 — CID 122611053

IUPACcalcium bis((2S)-5-hydroxy-2-(2-methylprop-2-enoylamino)-5-oxopentanoate)
SMILESC=C(C)C(=O)N[C@@H](CCC(=O)O)C(=O)[O-].C=C(C)C(=O)N[C@@H](CCC(=O)O)C(=O)[O-].[Ca+2]
InChIInChI=1S/2C9H13NO5.Ca/c2*1-5(2)8(13)10-6(9(14)15)3-4-7(11)12;/h2*6H,1,3-4H2,2H3,(H,10,13)(H,11,12)(H,14,15);/q;;+2/p-2/t2*6-;/m00./s1
InChIKeyLYMVEMAEQRTVJQ-UAIGZDOSSA-L
MW468.47 g/mol
LogP-3.06
Rot. Bonds12

About calcium bis((2S)-5-hydroxy-2-(2-methylprop-2-enoylamino)-5-oxopentanoate)

calcium bis((2S)-5-hydroxy-2-(2-methylprop-2-enoylamino)-5-oxopentanoate) (PubChem CID 122611053) has the molecular formula C18H24CaN2O10 and a molecular weight of 468.47 g/mol. Its IUPAC name is calcium bis((2S)-5-hydroxy-2-(2-methylprop-2-enoylamino)-5-oxopentanoate).

Molecular Properties

Compound Namecalcium bis((2S)-5-hydroxy-2-(2-methylprop-2-enoylamino)-5-oxopentanoate)
PubChem CID122611053
Molecular FormulaC18H24CaN2O10
Molecular Weight468.47 g/mol
Exact Mass468.11
IUPAC Namecalcium bis((2S)-5-hydroxy-2-(2-methylprop-2-enoylamino)-5-oxopentanoate)
SMILESC=C(C)C(=O)N[C@@H](CCC(=O)O)C(=O)[O-].C=C(C)C(=O)N[C@@H](CCC(=O)O)C(=O)[O-].[Ca+2]
InChIInChI=1S/2C9H13NO5.Ca/c2*1-5(2)8(13)10-6(9(14)15)3-4-7(11)12;/h2*6H,1,3-4H2,2H3,(H,10,13)(H,11,12)(H,14,15);/q;;+2/p-2/t2*6-;/m00./s1
InChIKeyLYMVEMAEQRTVJQ-UAIGZDOSSA-L
XLogP-3.06
TPSA213.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.47
LogP ≤ 5-3.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

potassium (2S)-4-hydroxy-2-(2-methylprop-2-enoylamino)-4-oxobutanoate
CID 122612104
magnesium bis((2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-hydroxy-5-oxopentanoate)
CID 87992520
(4S)-4-acetamido-5-hydroxyhex-5-enoic acid
CID 58379239
(2S)-2-(prop-1-en-2-ylamino)pentanedioic acid
CID 89274220
tetralithium;(2S)-2-[[2-[[(1S)-1,3-dicarboxylatopropyl]amino]-2-oxoacetyl]amino]pentanedioate
CID 162517555
(2R)-2-(2-methylprop-2-enoylamino)pentanoic acid
CID 102242630
5-hydroxy-2-(octadecanoylamino)-5-oxopentanoate
CID 20606586
aluminum tris((2S)-5-hydroxy-5-oxo-2-(tetradecanoylamino)pentanoate)
CID 173022348
tetrasodium;2-[[4-[2-[5-(1,3-dicarboxypropylamino)-2-ethyl-4,4-dimethyl-5-oxopentanoyl]oxyethoxycarbonyl]-2,2-dimethylhexanoyl]amino]pentanedioate;methane;2-(2-methylprop-2-enoylamino)pentanedioate;2-(2-methylprop-2-enoylamino)pentanedioic acid;2-prop-2-enoyloxyethyl prop-2-enoate
CID 159094827
disodium;2-acetamidopentanedioate
CID 18539436
(2S)-2-(2-methylbut-2-enoylamino)pentanedioic acid
CID 90258281
(2R)-2-acetamidopentanedioic acid
CID 161394708

Frequently Asked Questions

What is the IUPAC name of calcium bis((2S)-5-hydroxy-2-(2-methylprop-2-enoylamino)-5-oxopentanoate)?
The IUPAC name of calcium bis((2S)-5-hydroxy-2-(2-methylprop-2-enoylamino)-5-oxopentanoate) (CID 122611053) is calcium bis((2S)-5-hydroxy-2-(2-methylprop-2-enoylamino)-5-oxopentanoate).
What is the SMILES notation for calcium bis((2S)-5-hydroxy-2-(2-methylprop-2-enoylamino)-5-oxopentanoate)?
The canonical SMILES for calcium bis((2S)-5-hydroxy-2-(2-methylprop-2-enoylamino)-5-oxopentanoate) is C=C(C)C(=O)N[C@@H](CCC(=O)O)C(=O)[O-].C=C(C)C(=O)N[C@@H](CCC(=O)O)C(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis((2S)-5-hydroxy-2-(2-methylprop-2-enoylamino)-5-oxopentanoate)?
The InChIKey is LYMVEMAEQRTVJQ-UAIGZDOSSA-L. The full InChI is InChI=1S/2C9H13NO5.Ca/c2*1-5(2)8(13)10-6(9(14)15)3-4-7(11)12;/h2*6H,1,3-4H2,2H3,(H,10,13)(H,11,12)(H,14,15);/q;;+2/p-2/t2*6-;/m00./s1.
What are the key properties of calcium bis((2S)-5-hydroxy-2-(2-methylprop-2-enoylamino)-5-oxopentanoate)?
calcium bis((2S)-5-hydroxy-2-(2-methylprop-2-enoylamino)-5-oxopentanoate) has a molecular weight of 468.47 g/mol, XLogP of -3.06, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis((2S)-5-hydroxy-2-(2-methylprop-2-enoylamino)-5-oxopentanoate) is sourced from PubChem (CID 122611053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).