2-(2,5-dioxo-3-sulfopyrrolidin-1-yl)-3-(4-hydroxyphenyl)propanoic acid

C13H13NO8S — CID 21225461

IUPAC2-(2,5-dioxo-3-sulfopyrrolidin-1-yl)-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc(O)cc1)N1C(=O)CC(S(=O)(=O)O)C1=O
InChIInChI=1S/C13H13NO8S/c15-8-3-1-7(2-4-8)5-9(13(18)19)14-11(16)6-10(12(14)17)23(20,21)22/h1-4,9-10,15H,5-6H2,(H,18,19)(H,20,21,22)
InChIKeyCMBXLYBAHHTDOW-UHFFFAOYSA-N
MW343.31 g/mol
LogP-0.60
Rot. Bonds5

About 2-(2,5-dioxo-3-sulfopyrrolidin-1-yl)-3-(4-hydroxyphenyl)propanoic acid

2-(2,5-dioxo-3-sulfopyrrolidin-1-yl)-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 21225461) has the molecular formula C13H13NO8S and a molecular weight of 343.31 g/mol. Its IUPAC name is 2-(2,5-dioxo-3-sulfopyrrolidin-1-yl)-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-(2,5-dioxo-3-sulfopyrrolidin-1-yl)-3-(4-hydroxyphenyl)propanoic acid
PubChem CID21225461
Molecular FormulaC13H13NO8S
Molecular Weight343.31 g/mol
Exact Mass343.04
IUPAC Name2-(2,5-dioxo-3-sulfopyrrolidin-1-yl)-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc(O)cc1)N1C(=O)CC(S(=O)(=O)O)C1=O
InChIInChI=1S/C13H13NO8S/c15-8-3-1-7(2-4-8)5-9(13(18)19)14-11(16)6-10(12(14)17)23(20,21)22/h1-4,9-10,15H,5-6H2,(H,18,19)(H,20,21,22)
InChIKeyCMBXLYBAHHTDOW-UHFFFAOYSA-N
XLogP-0.60
TPSA149.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 5-0.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(2S)-2-[[(2R,3R)-3-amino-2-sulfanyl-5-sulfopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-sulfobutanoic acid
CID 10628244
(2S)-2-[[(2S)-2-[[(2S,3R)-3-amino-2-sulfanyl-5-sulfopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-sulfobutanoic acid
CID 11802605
N-(3-Sulfanylpropanoyl)-L-tyrosine
CID 71404379
(2S)-3-(4-hydroxyphenyl)-2-[(2-sulfanylacetyl)amino]propanoic acid
CID 125477129
(2S)-3-(4-hydroxyphenyl)-2-(4-sulfanylbutanoylamino)propanoic acid
CID 127029408
(2S)-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 76324664
sulphosuccinimidyl-3-(4-hydroxyphenyl)propionate sodium salt
CID 44120024
2-(1,1-Dioxo-1,4-thiazinan-4-yl)-3-(4-hydroxyphenyl)propanoic acid
CID 2806237
3-(4-Hydroxyphenyl)-2-(4-oxo-2-thioxo-1,3-thiazolidin-3-yl)propanoic acid
CID 5194607
Sulfosuccinimidyl-3-(4-hydroxyphenyl)propionate
CID 129260
Methyl 2-[5-[(4-hydroxyphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 76319552
2-[5-[(4-Hydroxyphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 76326727

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxo-3-sulfopyrrolidin-1-yl)-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of 2-(2,5-dioxo-3-sulfopyrrolidin-1-yl)-3-(4-hydroxyphenyl)propanoic acid (CID 21225461) is 2-(2,5-dioxo-3-sulfopyrrolidin-1-yl)-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 2-(2,5-dioxo-3-sulfopyrrolidin-1-yl)-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for 2-(2,5-dioxo-3-sulfopyrrolidin-1-yl)-3-(4-hydroxyphenyl)propanoic acid is O=C(O)C(Cc1ccc(O)cc1)N1C(=O)CC(S(=O)(=O)O)C1=O.
What is the InChIKey of 2-(2,5-dioxo-3-sulfopyrrolidin-1-yl)-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is CMBXLYBAHHTDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO8S/c15-8-3-1-7(2-4-8)5-9(13(18)19)14-11(16)6-10(12(14)17)23(20,21)22/h1-4,9-10,15H,5-6H2,(H,18,19)(H,20,21,22).
What are the key properties of 2-(2,5-dioxo-3-sulfopyrrolidin-1-yl)-3-(4-hydroxyphenyl)propanoic acid?
2-(2,5-dioxo-3-sulfopyrrolidin-1-yl)-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 343.31 g/mol, XLogP of -0.60, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxo-3-sulfopyrrolidin-1-yl)-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 21225461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).