(2S)-2-[3-[1-(2-hydroxyethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoic acid

C13H20N2O6S — CID 143663749

IUPAC(2S)-2-[3-[1-(2-hydroxyethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoic acid
SMILESC[C@@H](C(=O)O)N(C)C(=O)CCSC1CC(=O)N(CCO)C1=O
InChIInChI=1S/C13H20N2O6S/c1-8(13(20)21)14(2)10(17)3-6-22-9-7-11(18)15(4-5-16)12(9)19/h8-9,16H,3-7H2,1-2H3,(H,20,21)/t8-,9?/m0/s1
InChIKeyBAGUPHDFGKOURK-IENPIDJESA-N
MW332.38 g/mol
LogP-0.84
Rot. Bonds8

About (2S)-2-[3-[1-(2-hydroxyethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoic acid

(2S)-2-[3-[1-(2-hydroxyethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoic acid (PubChem CID 143663749) has the molecular formula C13H20N2O6S and a molecular weight of 332.38 g/mol. Its IUPAC name is (2S)-2-[3-[1-(2-hydroxyethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-[1-(2-hydroxyethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoic acid
PubChem CID143663749
Molecular FormulaC13H20N2O6S
Molecular Weight332.38 g/mol
Exact Mass332.10
IUPAC Name(2S)-2-[3-[1-(2-hydroxyethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoic acid
SMILESC[C@@H](C(=O)O)N(C)C(=O)CCSC1CC(=O)N(CCO)C1=O
InChIInChI=1S/C13H20N2O6S/c1-8(13(20)21)14(2)10(17)3-6-22-9-7-11(18)15(4-5-16)12(9)19/h8-9,16H,3-7H2,1-2H3,(H,20,21)/t8-,9?/m0/s1
InChIKeyBAGUPHDFGKOURK-IENPIDJESA-N
XLogP-0.84
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 5-0.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[methyl-[3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl]amino]propanoic acid
CID 144647963
(2S)-2-[[4-[1-(2-aminoethyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-methylpentanoyl]-methylamino]propanoic acid
CID 175773662
4-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)butanoic acid
CID 137398423
N-(1-amino-3-methyl-1-oxobutan-2-yl)-6-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)-N-methylhexanamide
CID 143795455
[(1S)-3-(dimethylamino)-1-[(2S,3S)-2-methyl-3-[(2R,3S)-3-(propan-2-ylcarbamoyloxy)butan-2-yl]oxiran-2-yl]-3-oxopropyl] (2S)-2-[3-[1-[(4-carbamoylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate
CID 174020163
[(3S)-3-(5-chloro-2-methoxy-3-methylpentoxy)-1-(methylamino)-1-oxopentan-3-yl] (2S)-2-[methyl-[3-[1-[6-(methylamino)-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate
CID 138721436
N-cyclopropyl-3-[1-[2-(methylamino)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide
CID 171560807
4-[[2,5-dioxo-3-(3-oxobutylsulfanyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide
CID 142291732
3-(3-methylbutylsulfanyl)-1-(3-methyl-2-oxobutyl)pyrrolidine-2,5-dione
CID 170530784
N-(3-methylbutyl)-3-[3-(7-methyloctylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanamide
CID 139318601
3-ethylsulfanyl-1-heptylpyrrolidine-2,5-dione
CID 142573295
N-[2-(dimethylamino)ethyl]-2-[6-[1-(5,5-dimethyl-4-oxohexyl)-2,5-dioxopyrrolidin-3-yl]sulfanylhexanoyl-methylamino]-N,5,5-trimethyl-4-oxohexanamide
CID 159118750

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[1-(2-hydroxyethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoic acid?
The IUPAC name of (2S)-2-[3-[1-(2-hydroxyethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoic acid (CID 143663749) is (2S)-2-[3-[1-(2-hydroxyethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[3-[1-(2-hydroxyethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoic acid?
The canonical SMILES for (2S)-2-[3-[1-(2-hydroxyethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoic acid is C[C@@H](C(=O)O)N(C)C(=O)CCSC1CC(=O)N(CCO)C1=O.
What is the InChIKey of (2S)-2-[3-[1-(2-hydroxyethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoic acid?
The InChIKey is BAGUPHDFGKOURK-IENPIDJESA-N. The full InChI is InChI=1S/C13H20N2O6S/c1-8(13(20)21)14(2)10(17)3-6-22-9-7-11(18)15(4-5-16)12(9)19/h8-9,16H,3-7H2,1-2H3,(H,20,21)/t8-,9?/m0/s1.
What are the key properties of (2S)-2-[3-[1-(2-hydroxyethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoic acid?
(2S)-2-[3-[1-(2-hydroxyethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoic acid has a molecular weight of 332.38 g/mol, XLogP of -0.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[1-(2-hydroxyethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoic acid is sourced from PubChem (CID 143663749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).