2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-3-hydroxypropanoic acid

C9H15NO6S — CID 21179606

IUPAC2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-3-hydroxypropanoic acid
SMILESO=C(CC1CCS(=O)(=O)C1)NC(CO)C(=O)O
InChIInChI=1S/C9H15NO6S/c11-4-7(9(13)14)10-8(12)3-6-1-2-17(15,16)5-6/h6-7,11H,1-5H2,(H,10,12)(H,13,14)
InChIKeyBERDXQNGJYORNI-UHFFFAOYSA-N
MW265.29 g/mol
LogP-1.63
Rot. Bonds5

About 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-3-hydroxypropanoic acid

2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-3-hydroxypropanoic acid (PubChem CID 21179606) has the molecular formula C9H15NO6S and a molecular weight of 265.29 g/mol. Its IUPAC name is 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-3-hydroxypropanoic acid
PubChem CID21179606
Molecular FormulaC9H15NO6S
Molecular Weight265.29 g/mol
Exact Mass265.06
IUPAC Name2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-3-hydroxypropanoic acid
SMILESO=C(CC1CCS(=O)(=O)C1)NC(CO)C(=O)O
InChIInChI=1S/C9H15NO6S/c11-4-7(9(13)14)10-8(12)3-6-1-2-17(15,16)5-6/h6-7,11H,1-5H2,(H,10,12)(H,13,14)
InChIKeyBERDXQNGJYORNI-UHFFFAOYSA-N
XLogP-1.63
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 5-1.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-3-hydroxypropanoic acid with MolForge

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Related Compounds

2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-methylpentanoic acid
CID 21179604
2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-methoxybutanoic acid
CID 62479316
(2S)-2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 61153148
2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-5-methoxypentanoic acid
CID 81076824
2-(1,1-dioxothiolan-3-yl)-N-propan-2-ylacetamide
CID 171049196
2-(1,1-dioxothiolan-3-yl)-N-[(2R)-1-hydroxybutan-2-yl]acetamide
CID 103920095
2-(1,1-dioxothiolan-3-yl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]acetamide
CID 79252269
2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-3,3-dimethylbutanoic acid
CID 43649140
2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]-3-hydroxypropanoic acid
CID 80520223
2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-3-methylpentanoic acid
CID 43649111
(2R)-2-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-3-hydroxypropanoic acid
CID 80750585
3-hydroxy-2-[(2-piperidin-4-ylacetyl)amino]propanoic acid
CID 61157563

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-3-hydroxypropanoic acid (CID 21179606) is 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-3-hydroxypropanoic acid is O=C(CC1CCS(=O)(=O)C1)NC(CO)C(=O)O.
What is the InChIKey of 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-3-hydroxypropanoic acid?
The InChIKey is BERDXQNGJYORNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO6S/c11-4-7(9(13)14)10-8(12)3-6-1-2-17(15,16)5-6/h6-7,11H,1-5H2,(H,10,12)(H,13,14).
What are the key properties of 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-3-hydroxypropanoic acid?
2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-3-hydroxypropanoic acid has a molecular weight of 265.29 g/mol, XLogP of -1.63, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 21179606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).