magnesium bis((2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-hydroxy-5-oxopentanoate)

C22H30MgN4O16 — CID 87992520

IUPACmagnesium bis((2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-hydroxy-5-oxopentanoate)
SMILESCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)[O-].CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)[O-].[Mg+2]
InChIInChI=1S/2C11H16N2O8.Mg/c2*1-5(14)12-7(4-9(17)18)10(19)13-6(11(20)21)2-3-8(15)16;/h2*6-7H,2-4H2,1H3,(H,12,14)(H,13,19)(H,15,16)(H,17,18)(H,20,21);/q;;+2/p-2/t2*6-,7-;/m00./s1
InChIKeyFOQFXVPNKDZQMP-YIPMDULYSA-L
MW630.80 g/mol
LogP-6.25
Rot. Bonds18

About magnesium bis((2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-hydroxy-5-oxopentanoate)

magnesium bis((2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-hydroxy-5-oxopentanoate) (PubChem CID 87992520) has the molecular formula C22H30MgN4O16 and a molecular weight of 630.80 g/mol. Its IUPAC name is magnesium bis((2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-hydroxy-5-oxopentanoate).

Molecular Properties

Compound Namemagnesium bis((2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-hydroxy-5-oxopentanoate)
PubChem CID87992520
Molecular FormulaC22H30MgN4O16
Molecular Weight630.80 g/mol
Exact Mass630.15
IUPAC Namemagnesium bis((2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-hydroxy-5-oxopentanoate)
SMILESCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)[O-].CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)[O-].[Mg+2]
InChIInChI=1S/2C11H16N2O8.Mg/c2*1-5(14)12-7(4-9(17)18)10(19)13-6(11(20)21)2-3-8(15)16;/h2*6-7H,2-4H2,1H3,(H,12,14)(H,13,19)(H,15,16)(H,17,18)(H,20,21);/q;;+2/p-2/t2*6-,7-;/m00./s1
InChIKeyFOQFXVPNKDZQMP-YIPMDULYSA-L
XLogP-6.25
TPSA345.86 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500630.80
LogP ≤ 5-6.25
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

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Related Compounds

2-[(2-acetamido-3-carboxypropanoyl)amino]-5-amino-5-oxopentanoic acid
CID 73073678
(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-amino-5-oxopentanoic acid
CID 11722500
(3S)-3-acetamido-4-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 134578735
disodium;2-acetamidopentanedioate
CID 18539436
(2R)-2-acetamidopentanedioic acid
CID 161394708
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 5273301
(4R)-4-[[2-[[(2R)-2-[[2-[[(2R)-2-[[2-[[(2R)-2-[[2-[[(2R)-2-[(2-acetamido-4-amino-4-oxobutanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-[(1,4-diamino-1,4-dioxobutan-2-yl)amino]-5-oxopentanoic acid
CID 155280251
(4R)-4-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(1R)-3-amino-1-carboxy-3-oxopropyl]amino]-5-oxopentanoic acid
CID 175714774
calcium bis((2S)-5-hydroxy-2-(2-methylprop-2-enoylamino)-5-oxopentanoate)
CID 122611053
4-acetamido-5-amino-5-oxopentanoic acid
CID 23273726
(4S)-4-acetamido-5-hydroxyhex-5-enoic acid
CID 58379239
sodium;(2S)-2-acetamidopentanedioic acid;hydride
CID 174759802

Frequently Asked Questions

What is the IUPAC name of magnesium bis((2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-hydroxy-5-oxopentanoate)?
The IUPAC name of magnesium bis((2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-hydroxy-5-oxopentanoate) (CID 87992520) is magnesium bis((2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-hydroxy-5-oxopentanoate).
What is the SMILES notation for magnesium bis((2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-hydroxy-5-oxopentanoate)?
The canonical SMILES for magnesium bis((2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-hydroxy-5-oxopentanoate) is CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)[O-].CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)[O-].[Mg+2].
What is the InChIKey of magnesium bis((2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-hydroxy-5-oxopentanoate)?
The InChIKey is FOQFXVPNKDZQMP-YIPMDULYSA-L. The full InChI is InChI=1S/2C11H16N2O8.Mg/c2*1-5(14)12-7(4-9(17)18)10(19)13-6(11(20)21)2-3-8(15)16;/h2*6-7H,2-4H2,1H3,(H,12,14)(H,13,19)(H,15,16)(H,17,18)(H,20,21);/q;;+2/p-2/t2*6-,7-;/m00./s1.
What are the key properties of magnesium bis((2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-hydroxy-5-oxopentanoate)?
magnesium bis((2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-hydroxy-5-oxopentanoate) has a molecular weight of 630.80 g/mol, XLogP of -6.25, 18 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium bis((2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-hydroxy-5-oxopentanoate) is sourced from PubChem (CID 87992520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).