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

C9H15N2O4S+ — CID 90983919

IUPAC(2R)-2-amino-3-(1-ethyl-2,5-dioxopyrrolidin-1-ium-1-yl)sulfanylpropanoic acid
SMILESCC[N+]1(SC[C@H](N)C(=O)O)C(=O)CCC1=O
InChIInChI=1S/C9H14N2O4S/c1-2-11(7(12)3-4-8(11)13)16-5-6(10)9(14)15/h6H,2-5,10H2,1H3/p+1/t6-/m0/s1
InChIKeySENKRUCRUJUCEW-LURJTMIESA-O
MW247.30 g/mol
LogP-0.27
Rot. Bonds5

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

(2R)-2-amino-3-(1-ethyl-2,5-dioxopyrrolidin-1-ium-1-yl)sulfanylpropanoic acid (PubChem CID 90983919) has the molecular formula C9H15N2O4S+ and a molecular weight of 247.30 g/mol. Its IUPAC name is (2R)-2-amino-3-(1-ethyl-2,5-dioxopyrrolidin-1-ium-1-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-(1-ethyl-2,5-dioxopyrrolidin-1-ium-1-yl)sulfanylpropanoic acid
PubChem CID90983919
Molecular FormulaC9H15N2O4S+
Molecular Weight247.30 g/mol
Exact Mass247.07
IUPAC Name(2R)-2-amino-3-(1-ethyl-2,5-dioxopyrrolidin-1-ium-1-yl)sulfanylpropanoic acid
SMILESCC[N+]1(SC[C@H](N)C(=O)O)C(=O)CCC1=O
InChIInChI=1S/C9H14N2O4S/c1-2-11(7(12)3-4-8(11)13)16-5-6(10)9(14)15/h6H,2-5,10H2,1H3/p+1/t6-/m0/s1
InChIKeySENKRUCRUJUCEW-LURJTMIESA-O
XLogP-0.27
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-{[1-(Carboxymethyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl}-2-acetamidopropanoic acid
CID 23647354
2-Amino-3-{[1-(carboxymethyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl}propanoic acid
CID 23647353
S-(3-ethyl-2,5-dioxo-1-pyrrolidinyl)cysteine
CID 262556
(2R)-2-amino-3-[(3R)-3-ethyl-2,5-dioxopyrrolidin-1-yl]sulfanylpropanoic acid
CID 3246355
S-(1-Ethyl-2,5-dioxopyrrolidin-3-yl)-L-cysteine
CID 58071243
(2R)-2-[(3S)-3-amino-2,5-dioxopyrrolidin-1-yl]-3-sulfanylpropanoic acid
CID 49867651
(2~{R})-2-azanyl-3-[(3~{R})-1-ethyl-2,5-bis(oxidanylidene)pyrrolidin-3-yl]sulfanyl-propanoic acid
CID 137348529
N-acetyl-S-(N-ethylsuccinimido)-L-cysteine
CID 46224583
2-Amino-3-sulfanylpropanoic acid;pyrrolidine-2,5-dione
CID 19937731
2-Amino-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid
CID 20732634
2-(2,5-Dioxopyrrolidin-1-yl)-3-(methyldisulfanyl)propanoic acid
CID 22494793
(2S)-2-amino-4-methylsulfanylbutanoic acid;2-oxopyrrolidine-1-carboxylic acid
CID 22800645

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(1-ethyl-2,5-dioxopyrrolidin-1-ium-1-yl)sulfanylpropanoic acid?
The IUPAC name of (2R)-2-amino-3-(1-ethyl-2,5-dioxopyrrolidin-1-ium-1-yl)sulfanylpropanoic acid (CID 90983919) is (2R)-2-amino-3-(1-ethyl-2,5-dioxopyrrolidin-1-ium-1-yl)sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-amino-3-(1-ethyl-2,5-dioxopyrrolidin-1-ium-1-yl)sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-amino-3-(1-ethyl-2,5-dioxopyrrolidin-1-ium-1-yl)sulfanylpropanoic acid is CC[N+]1(SC[C@H](N)C(=O)O)C(=O)CCC1=O.
What is the InChIKey of (2R)-2-amino-3-(1-ethyl-2,5-dioxopyrrolidin-1-ium-1-yl)sulfanylpropanoic acid?
The InChIKey is SENKRUCRUJUCEW-LURJTMIESA-O. The full InChI is InChI=1S/C9H14N2O4S/c1-2-11(7(12)3-4-8(11)13)16-5-6(10)9(14)15/h6H,2-5,10H2,1H3/p+1/t6-/m0/s1.
What are the key properties of (2R)-2-amino-3-(1-ethyl-2,5-dioxopyrrolidin-1-ium-1-yl)sulfanylpropanoic acid?
(2R)-2-amino-3-(1-ethyl-2,5-dioxopyrrolidin-1-ium-1-yl)sulfanylpropanoic acid has a molecular weight of 247.30 g/mol, XLogP of -0.27, 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-1-ium-1-yl)sulfanylpropanoic acid is sourced from PubChem (CID 90983919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).