2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-hydroxybutanoic acid

C10H12N2O6 — CID 154618540

IUPAC2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)CN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C10H12N2O6/c1-5(13)9(10(17)18)11-6(14)4-12-7(15)2-3-8(12)16/h2-3,5,9,13H,4H2,1H3,(H,11,14)(H,17,18)
InChIKeyDDCNWHHDUFNPTK-UHFFFAOYSA-N
MW256.21 g/mol
LogP-2.14
Rot. Bonds5

About 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-hydroxybutanoic acid

2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-hydroxybutanoic acid (PubChem CID 154618540) has the molecular formula C10H12N2O6 and a molecular weight of 256.21 g/mol. Its IUPAC name is 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-hydroxybutanoic acid
PubChem CID154618540
Molecular FormulaC10H12N2O6
Molecular Weight256.21 g/mol
Exact Mass256.07
IUPAC Name2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)CN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C10H12N2O6/c1-5(13)9(10(17)18)11-6(14)4-12-7(15)2-3-8(12)16/h2-3,5,9,13H,4H2,1H3,(H,11,14)(H,17,18)
InChIKeyDDCNWHHDUFNPTK-UHFFFAOYSA-N
XLogP-2.14
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.21
LogP ≤ 5-2.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-acryloyl-l-threonine
CID 22870977
N-Acryloyl-D-threonine
CID 139592594
3-Hydroxy-2-(prop-2-enoylamino)butanoic acid
CID 18798156
(2S)-2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 68984781
2-(2,5-dioxopyrrol-1-yl)-N-(2-hydroxyethyl)propanamide
CID 118022981
(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-hydroxypropanoic acid
CID 121412808
2-(2,5-Dioxopyrrol-1-yl)-3-hydroxybutanoic acid
CID 129910141
2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-N-(2-hydroxyethyl)propanamide
CID 134572237
(2S)-3-hydroxy-2-(prop-2-enoylamino)butanoic acid
CID 135281337
2-[[2-(2,5-Dioxopyrrol-1-yl)acetyl]amino]-3-hydroxypropanoic acid
CID 137440126
(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-hydroxy-N-methylpropanamide
CID 147258650
(2S,3R)-3-hydroxy-2-(pent-2-enoylamino)butanoic acid
CID 151108956

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-hydroxybutanoic acid (CID 154618540) is 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-hydroxybutanoic acid is CC(O)C(NC(=O)CN1C(=O)C=CC1=O)C(=O)O.
What is the InChIKey of 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-hydroxybutanoic acid?
The InChIKey is DDCNWHHDUFNPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O6/c1-5(13)9(10(17)18)11-6(14)4-12-7(15)2-3-8(12)16/h2-3,5,9,13H,4H2,1H3,(H,11,14)(H,17,18).
What are the key properties of 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-hydroxybutanoic acid?
2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-hydroxybutanoic acid has a molecular weight of 256.21 g/mol, XLogP of -2.14, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 154618540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).