magnesium bis(3-[[(4S)-4-amino-4-carboxybutanoyl]amino]propanoate)

C16H26MgN4O10 — CID 139643109

IUPACmagnesium bis(3-[[(4S)-4-amino-4-carboxybutanoyl]amino]propanoate)
SMILESN[C@@H](CCC(=O)NCCC(=O)[O-])C(=O)O.N[C@@H](CCC(=O)NCCC(=O)[O-])C(=O)O.[Mg+2]
InChIInChI=1S/2C8H14N2O5.Mg/c2*9-5(8(14)15)1-2-6(11)10-4-3-7(12)13;/h2*5H,1-4,9H2,(H,10,11)(H,12,13)(H,14,15);/q;;+2/p-2/t2*5-;/m00./s1
InChIKeyBNVWNUYDTDDTKE-MDTVQASCSA-L
MW458.71 g/mol
LogP-5.51
Rot. Bonds14

About magnesium bis(3-[[(4S)-4-amino-4-carboxybutanoyl]amino]propanoate)

magnesium bis(3-[[(4S)-4-amino-4-carboxybutanoyl]amino]propanoate) (PubChem CID 139643109) has the molecular formula C16H26MgN4O10 and a molecular weight of 458.71 g/mol. Its IUPAC name is magnesium bis(3-[[(4S)-4-amino-4-carboxybutanoyl]amino]propanoate).

Molecular Properties

Compound Namemagnesium bis(3-[[(4S)-4-amino-4-carboxybutanoyl]amino]propanoate)
PubChem CID139643109
Molecular FormulaC16H26MgN4O10
Molecular Weight458.71 g/mol
Exact Mass458.15
IUPAC Namemagnesium bis(3-[[(4S)-4-amino-4-carboxybutanoyl]amino]propanoate)
SMILESN[C@@H](CCC(=O)NCCC(=O)[O-])C(=O)O.N[C@@H](CCC(=O)NCCC(=O)[O-])C(=O)O.[Mg+2]
InChIInChI=1S/2C8H14N2O5.Mg/c2*9-5(8(14)15)1-2-6(11)10-4-3-7(12)13;/h2*5H,1-4,9H2,(H,10,11)(H,12,13)(H,14,15);/q;;+2/p-2/t2*5-;/m00./s1
InChIKeyBNVWNUYDTDDTKE-MDTVQASCSA-L
XLogP-5.51
TPSA265.10 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.71
LogP ≤ 5-5.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Related Compounds

calcium;bis((4S)-4-amino-5-hydroxy-5-oxopentanoate);tetrahydrate
CID 71310219
2-amino-5-[[3-[carboxy(methyl)amino]-3-oxopropyl]amino]-5-oxopentanoic acid
CID 173061748
2-amino-5-(ethylamino)-5-oxopentanoic acid;hydrochloride
CID 73408744
2-amino-5-[[8-[(8-amino-8-oxooctyl)amino]-8-oxooctyl]amino]-5-oxopentanoic acid;sulfane
CID 158644391
tris(2-[[(4S)-4-amino-4-carboxybutanoyl]amino]ethyl-trimethylazanium);phosphate
CID 22804811
(2S)-2-amino-5-[[(2R)-2-carboxypropyl]amino]-5-oxopentanoic acid
CID 163083327
(2S)-2-amino-5-[3-(4-aminobutylamino)propylamino]-5-oxopentanoic acid
CID 54491991
magnesium;(2S)-2-aminopentanedioate;(2S)-2-aminopentanedioic acid;tetrahydrate
CID 163198340
(2S)-2-amino-4-[3-(methylamino)propanoylamino]butanoic acid
CID 87358924
(2S)-2-amino-5-(3-aminopropanoylamino)pentanoic acid
CID 87358658
2-amino-5-[2-[3-[2-[(4-amino-4-carboxybutanoyl)amino]ethoxy]-2,2-dimethyl-3-oxopropanoyl]oxyethylamino]-5-oxopentanoic acid
CID 58463544
copper;2-amino-5-(ethylamino)-5-oxopentanoic acid;sulfate
CID 174824189

Frequently Asked Questions

What is the IUPAC name of magnesium bis(3-[[(4S)-4-amino-4-carboxybutanoyl]amino]propanoate)?
The IUPAC name of magnesium bis(3-[[(4S)-4-amino-4-carboxybutanoyl]amino]propanoate) (CID 139643109) is magnesium bis(3-[[(4S)-4-amino-4-carboxybutanoyl]amino]propanoate).
What is the SMILES notation for magnesium bis(3-[[(4S)-4-amino-4-carboxybutanoyl]amino]propanoate)?
The canonical SMILES for magnesium bis(3-[[(4S)-4-amino-4-carboxybutanoyl]amino]propanoate) is N[C@@H](CCC(=O)NCCC(=O)[O-])C(=O)O.N[C@@H](CCC(=O)NCCC(=O)[O-])C(=O)O.[Mg+2].
What is the InChIKey of magnesium bis(3-[[(4S)-4-amino-4-carboxybutanoyl]amino]propanoate)?
The InChIKey is BNVWNUYDTDDTKE-MDTVQASCSA-L. The full InChI is InChI=1S/2C8H14N2O5.Mg/c2*9-5(8(14)15)1-2-6(11)10-4-3-7(12)13;/h2*5H,1-4,9H2,(H,10,11)(H,12,13)(H,14,15);/q;;+2/p-2/t2*5-;/m00./s1.
What are the key properties of magnesium bis(3-[[(4S)-4-amino-4-carboxybutanoyl]amino]propanoate)?
magnesium bis(3-[[(4S)-4-amino-4-carboxybutanoyl]amino]propanoate) has a molecular weight of 458.71 g/mol, XLogP of -5.51, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium bis(3-[[(4S)-4-amino-4-carboxybutanoyl]amino]propanoate) is sourced from PubChem (CID 139643109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).