2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;pyrrole-2,5-dione

C14H20N4O8S — CID 71341643

IUPAC2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;pyrrole-2,5-dione
SMILESNC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O.O=C1C=CC(=O)N1
InChIInChI=1S/C10H17N3O6S.C4H3NO2/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16;6-3-1-2-4(7)5-3/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19);1-2H,(H,5,6,7)
InChIKeyHDYZLCZJPJGSKO-UHFFFAOYSA-N
MW404.40 g/mol
LogP-3.01
Rot. Bonds9

About 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;pyrrole-2,5-dione

2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;pyrrole-2,5-dione (PubChem CID 71341643) has the molecular formula C14H20N4O8S and a molecular weight of 404.40 g/mol. Its IUPAC name is 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;pyrrole-2,5-dione.

Molecular Properties

Compound Name2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;pyrrole-2,5-dione
PubChem CID71341643
Molecular FormulaC14H20N4O8S
Molecular Weight404.40 g/mol
Exact Mass404.10
IUPAC Name2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;pyrrole-2,5-dione
SMILESNC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O.O=C1C=CC(=O)N1
InChIInChI=1S/C10H17N3O6S.C4H3NO2/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16;6-3-1-2-4(7)5-3/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19);1-2H,(H,5,6,7)
InChIKeyHDYZLCZJPJGSKO-UHFFFAOYSA-N
XLogP-3.01
TPSA204.99 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.40
LogP ≤ 5-3.01
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

L-gamma-Glutamyl-S-(2-(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)ethyl)-L-cysteinylglycine
CID 443150
gamma-Glutamyl-glutathione
CID 129080
2-Amino-5-[[1-(carboxymethylamino)-3-[2-(2,5-dioxopyrrol-1-yl)ethylsulfanyl]propan-2-yl]amino]-5-oxopentanoic acid
CID 70686865
Glutathione maleimide
CID 126255
N-Ethylmaleimide-gamma-glutamyl-cysteinyl-glycine
CID 6453926
s-Allylmercaptoglutathione
CID 9907834
gamma-Glutamyl glutathione
CID 20700660
2-Amino-5-[[1-(carboxymethylamino)-1-oxo-3-(prop-2-enyldisulfanyl)propan-2-yl]amino]-5-oxopentanoic acid
CID 53860833
H-gGlu-DL-gGlu-DL-Cys-Gly-OH
CID 54149092
Gsh-gly
CID 87256736
Allylmercaptoglutathione
CID 87494878
Allyl glutathione
CID 87925362

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;pyrrole-2,5-dione?
The IUPAC name of 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;pyrrole-2,5-dione (CID 71341643) is 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;pyrrole-2,5-dione.
What is the SMILES notation for 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;pyrrole-2,5-dione?
The canonical SMILES for 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;pyrrole-2,5-dione is NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O.O=C1C=CC(=O)N1.
What is the InChIKey of 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;pyrrole-2,5-dione?
The InChIKey is HDYZLCZJPJGSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O6S.C4H3NO2/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16;6-3-1-2-4(7)5-3/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19);1-2H,(H,5,6,7).
What are the key properties of 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;pyrrole-2,5-dione?
2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;pyrrole-2,5-dione has a molecular weight of 404.40 g/mol, XLogP of -3.01, 9 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;pyrrole-2,5-dione is sourced from PubChem (CID 71341643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).