(2S)-2-amino-3-[(3S)-3-ethyl-2,5-dioxopyrrolidin-1-yl]sulfanylpropanoic acid

C9H14N2O4S — CID 92764623

IUPAC(2S)-2-amino-3-[(3S)-3-ethyl-2,5-dioxopyrrolidin-1-yl]sulfanylpropanoic acid
SMILESCC[C@H]1CC(=O)N(SC[C@@H](N)C(=O)O)C1=O
InChIInChI=1S/C9H14N2O4S/c1-2-5-3-7(12)11(8(5)13)16-4-6(10)9(14)15/h5-6H,2-4,10H2,1H3,(H,14,15)/t5-,6+/m0/s1
InChIKeyRDZLYOIFGCWYEV-NTSWFWBYSA-N
MW246.29 g/mol
LogP-0.17
Rot. Bonds5

About (2S)-2-amino-3-[(3S)-3-ethyl-2,5-dioxopyrrolidin-1-yl]sulfanylpropanoic acid

(2S)-2-amino-3-[(3S)-3-ethyl-2,5-dioxopyrrolidin-1-yl]sulfanylpropanoic acid (PubChem CID 92764623) has the molecular formula C9H14N2O4S and a molecular weight of 246.29 g/mol. Its IUPAC name is (2S)-2-amino-3-[(3S)-3-ethyl-2,5-dioxopyrrolidin-1-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[(3S)-3-ethyl-2,5-dioxopyrrolidin-1-yl]sulfanylpropanoic acid
PubChem CID92764623
Molecular FormulaC9H14N2O4S
Molecular Weight246.29 g/mol
Exact Mass246.07
IUPAC Name(2S)-2-amino-3-[(3S)-3-ethyl-2,5-dioxopyrrolidin-1-yl]sulfanylpropanoic acid
SMILESCC[C@H]1CC(=O)N(SC[C@@H](N)C(=O)O)C1=O
InChIInChI=1S/C9H14N2O4S/c1-2-5-3-7(12)11(8(5)13)16-4-6(10)9(14)15/h5-6H,2-4,10H2,1H3,(H,14,15)/t5-,6+/m0/s1
InChIKeyRDZLYOIFGCWYEV-NTSWFWBYSA-N
XLogP-0.17
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-[(3R)-1-amino-2,5-dioxopyrrolidin-3-yl]propanoic acid
CID 10998047
2-amino-3-(3-hydroxy-4-oxocyclopent-2-en-1-yl)sulfanylpropanoic acid
CID 71200967
2-amino-6-(2,5-dioxo-3-tetracosylpyrrolidin-1-yl)hexanoic acid
CID 90369111
sodium (5R,6S)-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70532030
(2R)-2-amino-3-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylpropanoic acid
CID 7036766
(2S)-2-amino-3-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylpropanoic acid
CID 7036768
(2S)-2-amino-3-[(3R)-1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 27404804
9-(3-ethyl-2,5-dioxopyrrolidin-1-yl)-3,6-dimethyldecane-2,5,8-trione;methane
CID 161258197
3-ethyl-1-nonylpyrrolidine-2,5-dione
CID 512846
(2S)-2-amino-3-(3-amino-2-oxopyrrolidin-1-yl)propanoic acid
CID 178147603
2-amino-3-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 4528077
(2S)-2-amino-3-(3,4-dimethylcyclohexyl)sulfanylpropanoic acid
CID 107773518

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[(3S)-3-ethyl-2,5-dioxopyrrolidin-1-yl]sulfanylpropanoic acid?
The IUPAC name of (2S)-2-amino-3-[(3S)-3-ethyl-2,5-dioxopyrrolidin-1-yl]sulfanylpropanoic acid (CID 92764623) is (2S)-2-amino-3-[(3S)-3-ethyl-2,5-dioxopyrrolidin-1-yl]sulfanylpropanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[(3S)-3-ethyl-2,5-dioxopyrrolidin-1-yl]sulfanylpropanoic acid?
The canonical SMILES for (2S)-2-amino-3-[(3S)-3-ethyl-2,5-dioxopyrrolidin-1-yl]sulfanylpropanoic acid is CC[C@H]1CC(=O)N(SC[C@@H](N)C(=O)O)C1=O.
What is the InChIKey of (2S)-2-amino-3-[(3S)-3-ethyl-2,5-dioxopyrrolidin-1-yl]sulfanylpropanoic acid?
The InChIKey is RDZLYOIFGCWYEV-NTSWFWBYSA-N. The full InChI is InChI=1S/C9H14N2O4S/c1-2-5-3-7(12)11(8(5)13)16-4-6(10)9(14)15/h5-6H,2-4,10H2,1H3,(H,14,15)/t5-,6+/m0/s1.
What are the key properties of (2S)-2-amino-3-[(3S)-3-ethyl-2,5-dioxopyrrolidin-1-yl]sulfanylpropanoic acid?
(2S)-2-amino-3-[(3S)-3-ethyl-2,5-dioxopyrrolidin-1-yl]sulfanylpropanoic acid has a molecular weight of 246.29 g/mol, XLogP of -0.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[(3S)-3-ethyl-2,5-dioxopyrrolidin-1-yl]sulfanylpropanoic acid is sourced from PubChem (CID 92764623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).