(4S)-4-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;1-ethylpyrrole-2,5-dione

C16H24N4O8S — CID 6453926

IUPAC(4S)-4-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;1-ethylpyrrole-2,5-dione
SMILESCCN1C(=O)C=CC1=O.N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)NCC(=O)O
InChIInChI=1S/C10H17N3O6S.C6H7NO2/c11-5(1-2-7(14)15)9(18)13-6(4-20)10(19)12-3-8(16)17;1-2-7-5(8)3-4-6(7)9/h5-6,20H,1-4,11H2,(H,12,19)(H,13,18)(H,14,15)(H,16,17);3-4H,2H2,1H3/t5-,6-;/m0./s1
InChIKeyZRPRITAJHBKKNS-GEMLJDPKSA-N
MW432.46 g/mol
LogP-2.27
Rot. Bonds10

About (4S)-4-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;1-ethylpyrrole-2,5-dione

(4S)-4-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;1-ethylpyrrole-2,5-dione (PubChem CID 6453926) has the molecular formula C16H24N4O8S and a molecular weight of 432.46 g/mol. Its IUPAC name is (4S)-4-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;1-ethylpyrrole-2,5-dione.

Molecular Properties

Compound Name(4S)-4-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;1-ethylpyrrole-2,5-dione
PubChem CID6453926
Molecular FormulaC16H24N4O8S
Molecular Weight432.46 g/mol
Exact Mass432.13
IUPAC Name(4S)-4-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;1-ethylpyrrole-2,5-dione
SMILESCCN1C(=O)C=CC1=O.N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)NCC(=O)O
InChIInChI=1S/C10H17N3O6S.C6H7NO2/c11-5(1-2-7(14)15)9(18)13-6(4-20)10(19)12-3-8(16)17;1-2-7-5(8)3-4-6(7)9/h5-6,20H,1-4,11H2,(H,12,19)(H,13,18)(H,14,15)(H,16,17);3-4H,2H2,1H3/t5-,6-;/m0./s1
InChIKeyZRPRITAJHBKKNS-GEMLJDPKSA-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 (4S)-4-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;1-ethylpyrrole-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

L-gamma-Glutamyl-S-(2-(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)ethyl)-L-cysteinylglycine
CID 443150
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
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-DL-gGlu-DL-Cys-N(allyl)Gly-OH
CID 53900896
Crotonylglutathion
CID 129635451
3-Maleimidopropionyl-l-alanyl-d-isoglutamine
CID 129700786
2,2'-(4-(1-Amino-15-(14-amino-2-oxo-3,6,9,12-tetraazatetradecyl)-19-carboxy-13,16-dioxo-3,6,9,12,15-pentaazanonadecan-19-yl)-10-(1-carboxy-5-(6-(2,5-dioxo-2,5-dihydro-1h-pyrrol-1-yl)hexanamido)pentyl)-1,4,7,10-tetraazacyclododecane-1,7-diyl)diacetic acid
CID 172433120
N-(S-(2-(2,5-Dihydro-2,5-dioxo-1H-pyrrol-1-yl)ethyl)-N-L-gamma-glutamyl-L-cysteinyl)glycine
CID 126950
5-(Dipropylamino)-4-((2-(1,3-dithiol-2-ylidene)acetyl)amino)-5-oxopentanoic acid
CID 9929414

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;1-ethylpyrrole-2,5-dione?
The IUPAC name of (4S)-4-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;1-ethylpyrrole-2,5-dione (CID 6453926) is (4S)-4-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;1-ethylpyrrole-2,5-dione.
What is the SMILES notation for (4S)-4-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;1-ethylpyrrole-2,5-dione?
The canonical SMILES for (4S)-4-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;1-ethylpyrrole-2,5-dione is CCN1C(=O)C=CC1=O.N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)NCC(=O)O.
What is the InChIKey of (4S)-4-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;1-ethylpyrrole-2,5-dione?
The InChIKey is ZRPRITAJHBKKNS-GEMLJDPKSA-N. The full InChI is InChI=1S/C10H17N3O6S.C6H7NO2/c11-5(1-2-7(14)15)9(18)13-6(4-20)10(19)12-3-8(16)17;1-2-7-5(8)3-4-6(7)9/h5-6,20H,1-4,11H2,(H,12,19)(H,13,18)(H,14,15)(H,16,17);3-4H,2H2,1H3/t5-,6-;/m0./s1.
What are the key properties of (4S)-4-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;1-ethylpyrrole-2,5-dione?
(4S)-4-amino-5-[[(2R)-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 (4S)-4-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;1-ethylpyrrole-2,5-dione is sourced from PubChem (CID 6453926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).