S-(alpha,beta-dicarboxyethyl)glutathione calcium

C14H21CaN3O10S — CID 86746843

IUPAC—
SMILESN[C@@H](CCC(=O)N[C@@H](CSC(CC(=O)O)C(=O)O)C(=O)NCC(=O)O)C(=O)O.[Ca]
InChIInChI=1S/C14H21N3O10S.Ca/c15-6(13(24)25)1-2-9(18)17-7(12(23)16-4-11(21)22)5-28-8(14(26)27)3-10(19)20;/h6-8H,1-5,15H2,(H,16,23)(H,17,18)(H,19,20)(H,21,22)(H,24,25)(H,26,27);/t6-,7-,8?;/m0./s1
InChIKeyIPUJEUSSBDUDOI-NKGRROCASA-N
MW463.48 g/mol
LogP-2.86
Rot. Bonds14

About S-(alpha,beta-dicarboxyethyl)glutathione calcium

S-(alpha,beta-dicarboxyethyl)glutathione calcium (PubChem CID 86746843) has the molecular formula C14H21CaN3O10S and a molecular weight of 463.48 g/mol.

Molecular Properties

Compound NameS-(alpha,beta-dicarboxyethyl)glutathione calcium
PubChem CID86746843
Molecular FormulaC14H21CaN3O10S
Molecular Weight463.48 g/mol
Exact Mass463.06
IUPAC Name—
SMILESN[C@@H](CCC(=O)N[C@@H](CSC(CC(=O)O)C(=O)O)C(=O)NCC(=O)O)C(=O)O.[Ca]
InChIInChI=1S/C14H21N3O10S.Ca/c15-6(13(24)25)1-2-9(18)17-7(12(23)16-4-11(21)22)5-28-8(14(26)27)3-10(19)20;/h6-8H,1-5,15H2,(H,16,23)(H,17,18)(H,19,20)(H,21,22)(H,24,25)(H,26,27);/t6-,7-,8?;/m0./s1
InChIKeyIPUJEUSSBDUDOI-NKGRROCASA-N
XLogP-2.86
TPSA233.42 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.48
LogP ≤ 5-2.86
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-2-amino-5-[[(2R)-3-(1-amino-3-hydroxy-1-oxopropan-2-yl)sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 165363341
2-[2-[(4-amino-4-carboxybutanoyl)amino]-3-oxo-3-[(2-oxo-2-propoxyethyl)amino]propyl]sulfanylbutanedioic acid
CID 101108077
2-amino-5-[[3-[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18755504
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 10005327
2-amino-5-[[3-[(2-amino-2-carboxyethyl)disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 4247235
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(1-hydroxypropan-2-ylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 71749314
bis[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl]mercury
CID 73254850
(2R)-2-amino-5-[[(2S)-3-[[(2R)-2-[[(4R)-4-amino-4-carboxybutanoyl]amino]-2-carboxyethyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 131700593
bis[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl]mercury
CID 16684477
(2S)-2-amino-5-[[(2R)-3-[2-[2-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylethylsulfanyl]ethylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 122377214
2-amino-5-[[1-(carboxymethylamino)-3-nitrososulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 3514
CID 172734642
CID 172734642

Frequently Asked Questions

What is the IUPAC name of S-(alpha,beta-dicarboxyethyl)glutathione calcium?
The IUPAC name of S-(alpha,beta-dicarboxyethyl)glutathione calcium (CID 86746843) is not available.
What is the SMILES notation for S-(alpha,beta-dicarboxyethyl)glutathione calcium?
The canonical SMILES for S-(alpha,beta-dicarboxyethyl)glutathione calcium is N[C@@H](CCC(=O)N[C@@H](CSC(CC(=O)O)C(=O)O)C(=O)NCC(=O)O)C(=O)O.[Ca].
What is the InChIKey of S-(alpha,beta-dicarboxyethyl)glutathione calcium?
The InChIKey is IPUJEUSSBDUDOI-NKGRROCASA-N. The full InChI is InChI=1S/C14H21N3O10S.Ca/c15-6(13(24)25)1-2-9(18)17-7(12(23)16-4-11(21)22)5-28-8(14(26)27)3-10(19)20;/h6-8H,1-5,15H2,(H,16,23)(H,17,18)(H,19,20)(H,21,22)(H,24,25)(H,26,27);/t6-,7-,8?;/m0./s1.
What are the key properties of S-(alpha,beta-dicarboxyethyl)glutathione calcium?
S-(alpha,beta-dicarboxyethyl)glutathione calcium has a molecular weight of 463.48 g/mol, XLogP of -2.86, 14 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-(alpha,beta-dicarboxyethyl)glutathione calcium is sourced from PubChem (CID 86746843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).