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

C9H12N2O6S — CID 23647353

IUPAC2-amino-3-[1-(carboxymethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
SMILESNC(CSC1CC(=O)N(CC(=O)O)C1=O)C(=O)O
InChIInChI=1S/C9H12N2O6S/c10-4(9(16)17)3-18-5-1-6(12)11(8(5)15)2-7(13)14/h4-5H,1-3,10H2,(H,13,14)(H,16,17)
InChIKeyFMPVTVDFAHXWNO-UHFFFAOYSA-N
MW276.27 g/mol
LogP-1.66
Rot. Bonds6

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

2-amino-3-[1-(carboxymethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid (PubChem CID 23647353) has the molecular formula C9H12N2O6S and a molecular weight of 276.27 g/mol. Its IUPAC name is 2-amino-3-[1-(carboxymethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-amino-3-[1-(carboxymethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
PubChem CID23647353
Molecular FormulaC9H12N2O6S
Molecular Weight276.27 g/mol
Exact Mass276.04
IUPAC Name2-amino-3-[1-(carboxymethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
SMILESNC(CSC1CC(=O)N(CC(=O)O)C1=O)C(=O)O
InChIInChI=1S/C9H12N2O6S/c10-4(9(16)17)3-18-5-1-6(12)11(8(5)15)2-7(13)14/h4-5H,1-3,10H2,(H,13,14)(H,16,17)
InChIKeyFMPVTVDFAHXWNO-UHFFFAOYSA-N
XLogP-1.66
TPSA138.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 5-1.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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
S-(3-Methyl-2,5-dioxo-3-pyrrolidinyl)cysteine
CID 375571
N(alpha)-(4-aminobutyryl)cystathionine
CID 132463
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-[(1-octyl-2,5-dioxopyrrolidin-3-yl)thio]propanoic acid
CID 512841
(2S)-2-amino-4-[2-(2-oxopyrrolidin-1-yl)ethylsulfonimidoyl]butanoic acid
CID 170769818
(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
(2R)-2-amino-3-(1-ethyl-2,5-dioxopyrrolidin-1-ium-1-yl)sulfanylpropanoic acid
CID 90983919

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[1-(carboxymethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The IUPAC name of 2-amino-3-[1-(carboxymethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid (CID 23647353) is 2-amino-3-[1-(carboxymethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid.
What is the SMILES notation for 2-amino-3-[1-(carboxymethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The canonical SMILES for 2-amino-3-[1-(carboxymethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid is NC(CSC1CC(=O)N(CC(=O)O)C1=O)C(=O)O.
What is the InChIKey of 2-amino-3-[1-(carboxymethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The InChIKey is FMPVTVDFAHXWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O6S/c10-4(9(16)17)3-18-5-1-6(12)11(8(5)15)2-7(13)14/h4-5H,1-3,10H2,(H,13,14)(H,16,17).
What are the key properties of 2-amino-3-[1-(carboxymethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
2-amino-3-[1-(carboxymethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid has a molecular weight of 276.27 g/mol, XLogP of -1.66, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[1-(carboxymethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid is sourced from PubChem (CID 23647353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).