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

C16H24N4O8S — CID 87517784

IUPAC2-amino-5-[[(2S)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;1-ethylpyrrole-2,5-dione
SMILESCCN1C(=O)C=CC1=O.NC(CCC(=O)N[C@H](CS)C(=O)NCC(=O)O)C(=O)O
InChIInChI=1S/C10H17N3O6S.C6H7NO2/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16;1-2-7-5(8)3-4-6(7)9/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19);3-4H,2H2,1H3/t5?,6-;/m1./s1
InChIKeyWRRCNCDLBSKJKA-QFWZMSBNSA-N
MW432.46 g/mol
LogP-2.27
Rot. Bonds10

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

2-amino-5-[[(2S)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;1-ethylpyrrole-2,5-dione (PubChem CID 87517784) has the molecular formula C16H24N4O8S and a molecular weight of 432.46 g/mol. Its IUPAC name is 2-amino-5-[[(2S)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;1-ethylpyrrole-2,5-dione.

Molecular Properties

Compound Name2-amino-5-[[(2S)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;1-ethylpyrrole-2,5-dione
PubChem CID87517784
Molecular FormulaC16H24N4O8S
Molecular Weight432.46 g/mol
Exact Mass432.13
IUPAC Name2-amino-5-[[(2S)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;1-ethylpyrrole-2,5-dione
SMILESCCN1C(=O)C=CC1=O.NC(CCC(=O)N[C@H](CS)C(=O)NCC(=O)O)C(=O)O
InChIInChI=1S/C10H17N3O6S.C6H7NO2/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16;1-2-7-5(8)3-4-6(7)9/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19);3-4H,2H2,1H3/t5?,6-;/m1./s1
InChIKeyWRRCNCDLBSKJKA-QFWZMSBNSA-N
XLogP-2.27
TPSA196.20 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.46
LogP ≤ 5-2.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-amino-5-[[(2S)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;1-ethylpyrrole-2,5-dione with MolForge

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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
Allyl glutathione
CID 87925362
DOTA-GA-maleimide
CID 138376278
2-[4,7-Bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-5-oxopentanoic acid
CID 89884075
H-Ala-D-gGlu-Cys-D-Ala-D-Ala-OH
CID 71581434
H-DL-gGlu-DL-Cys-N(allyl)Gly-OH
CID 53900896
Crotonylglutathion
CID 129635451
2-(l-gamma-Glutamyl-l-alpha-aminobutyrylamino)ethyl acrylamide
CID 138404227

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[(2S)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;1-ethylpyrrole-2,5-dione?
The IUPAC name of 2-amino-5-[[(2S)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;1-ethylpyrrole-2,5-dione (CID 87517784) is 2-amino-5-[[(2S)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;1-ethylpyrrole-2,5-dione.
What is the SMILES notation for 2-amino-5-[[(2S)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;1-ethylpyrrole-2,5-dione?
The canonical SMILES for 2-amino-5-[[(2S)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;1-ethylpyrrole-2,5-dione is CCN1C(=O)C=CC1=O.NC(CCC(=O)N[C@H](CS)C(=O)NCC(=O)O)C(=O)O.
What is the InChIKey of 2-amino-5-[[(2S)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;1-ethylpyrrole-2,5-dione?
The InChIKey is WRRCNCDLBSKJKA-QFWZMSBNSA-N. The full InChI is InChI=1S/C10H17N3O6S.C6H7NO2/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16;1-2-7-5(8)3-4-6(7)9/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19);3-4H,2H2,1H3/t5?,6-;/m1./s1.
What are the key properties of 2-amino-5-[[(2S)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;1-ethylpyrrole-2,5-dione?
2-amino-5-[[(2S)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;1-ethylpyrrole-2,5-dione has a molecular weight of 432.46 g/mol, XLogP of -2.27, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[(2S)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;1-ethylpyrrole-2,5-dione is sourced from PubChem (CID 87517784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).