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

C9H14N2O4S — CID 137348529

IUPAC(2R)-2-amino-3-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
SMILESCCN1C(=O)C[C@@H](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-NTSWFWBYSA-N
MW246.29 g/mol
LogP-0.72
Rot. Bonds5

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

(2R)-2-amino-3-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid (PubChem CID 137348529) has the molecular formula C9H14N2O4S and a molecular weight of 246.29 g/mol. Its IUPAC name is (2R)-2-amino-3-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
PubChem CID137348529
Molecular FormulaC9H14N2O4S
Molecular Weight246.29 g/mol
Exact Mass246.07
IUPAC Name(2R)-2-amino-3-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
SMILESCCN1C(=O)C[C@@H](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-NTSWFWBYSA-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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Related Compounds

3-{[1-(Carboxymethyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl}-2-acetamidopropanoic acid
CID 23647354
2-{3-[(2-Amino-3-methoxy-3-oxopropyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl}acetic acid
CID 23647355
2-Amino-3-{[1-(carboxymethyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl}propanoic acid
CID 23647353
S-(3-Methyl-2,5-dioxo-3-pyrrolidinyl)cysteine
CID 375571
N-succinylmethionine
CID 14536911
(2S)-2-(2,5-dioxopyrrolidin-1-yl)-4-methylsulfanylbutanoic acid
CID 14536913
S-(1-Ethyl-2,5-dioxopyrrolidin-3-yl)-L-cysteine
CID 58071243
2-Amino-3-(3-methyl-1-nonyl-2,5-dioxo-pyrrolidin-3-ylthio)propanoic acid
CID 512839
2-Amino-3-[(3-methyl-1-octyl-2,5-dioxopyrrolidin-3-yl)thio]propanoic acid
CID 512840
2-Amino-3-[(1-octyl-2,5-dioxopyrrolidin-3-yl)thio]propanoic acid
CID 512841
(2R)-2-amino-3-(1-ethyl-2,5-dioxopyrrolidin-1-ium-1-yl)sulfanylpropanoic acid
CID 90983919
S-ethylsuccinimido cysteine
CID 129670170

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-amino-3-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid (CID 137348529) is (2R)-2-amino-3-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-amino-3-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid is CCN1C(=O)C[C@@H](SC[C@H](N)C(=O)O)C1=O.
What is the InChIKey of (2R)-2-amino-3-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The InChIKey is RPPKKMNJEXCQNS-NTSWFWBYSA-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-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
(2R)-2-amino-3-[(3R)-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-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid is sourced from PubChem (CID 137348529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).