(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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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).