(2R)-2-amino-3-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid

C9H14N2O4S — CID 58071243

IUPAC(2R)-2-amino-3-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid
SMILESCCN1C(=O)CC(SC[C@H](N)C(=O)O)C1=O
InChIInChI=1S/C9H14N2O4S/c1-2-11-7(12)3-6(8(11)13)16-4-5(10)9(14)15/h5-6H,2-4,10H2,1H3,(H,14,15)/t5-,6?/m0/s1
InChIKeyRPPKKMNJEXCQNS-ZBHICJROSA-N
MW246.29 g/mol
LogP-0.72
Rot. Bonds5

About (2R)-2-amino-3-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid

(2R)-2-amino-3-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid (PubChem CID 58071243) has the molecular formula C9H14N2O4S and a molecular weight of 246.29 g/mol. Its IUPAC name is (2R)-2-amino-3-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid
PubChem CID58071243
Molecular FormulaC9H14N2O4S
Molecular Weight246.29 g/mol
Exact Mass246.07
IUPAC Name(2R)-2-amino-3-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid
SMILESCCN1C(=O)CC(SC[C@H](N)C(=O)O)C1=O
InChIInChI=1S/C9H14N2O4S/c1-2-11-7(12)3-6(8(11)13)16-4-5(10)9(14)15/h5-6H,2-4,10H2,1H3,(H,14,15)/t5-,6?/m0/s1
InChIKeyRPPKKMNJEXCQNS-ZBHICJROSA-N
XLogP-0.72
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 ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid?
The IUPAC name of (2R)-2-amino-3-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid (CID 58071243) is (2R)-2-amino-3-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-amino-3-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-amino-3-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid is CCN1C(=O)CC(SC[C@H](N)C(=O)O)C1=O.
What is the InChIKey of (2R)-2-amino-3-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid?
The InChIKey is RPPKKMNJEXCQNS-ZBHICJROSA-N. The full InChI is InChI=1S/C9H14N2O4S/c1-2-11-7(12)3-6(8(11)13)16-4-5(10)9(14)15/h5-6H,2-4,10H2,1H3,(H,14,15)/t5-,6?/m0/s1.
What are the key properties of (2R)-2-amino-3-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid?
(2R)-2-amino-3-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid has a molecular weight of 246.29 g/mol, XLogP of -0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid is sourced from PubChem (CID 58071243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).