2-[(1,1-dioxothian-3-yl)carbamoylamino]-3-hydroxypropanoic acid

C9H16N2O6S — CID 63923402

IUPAC2-[(1,1-dioxothian-3-yl)carbamoylamino]-3-hydroxypropanoic acid
SMILESO=C(NC1CCCS(=O)(=O)C1)NC(CO)C(=O)O
InChIInChI=1S/C9H16N2O6S/c12-4-7(8(13)14)11-9(15)10-6-2-1-3-18(16,17)5-6/h6-7,12H,1-5H2,(H,13,14)(H2,10,11,15)
InChIKeyGOKWZQNIYRTFIE-UHFFFAOYSA-N
MW280.30 g/mol
LogP-1.69
Rot. Bonds4

About 2-[(1,1-dioxothian-3-yl)carbamoylamino]-3-hydroxypropanoic acid

2-[(1,1-dioxothian-3-yl)carbamoylamino]-3-hydroxypropanoic acid (PubChem CID 63923402) has the molecular formula C9H16N2O6S and a molecular weight of 280.30 g/mol. Its IUPAC name is 2-[(1,1-dioxothian-3-yl)carbamoylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothian-3-yl)carbamoylamino]-3-hydroxypropanoic acid
PubChem CID63923402
Molecular FormulaC9H16N2O6S
Molecular Weight280.30 g/mol
Exact Mass280.07
IUPAC Name2-[(1,1-dioxothian-3-yl)carbamoylamino]-3-hydroxypropanoic acid
SMILESO=C(NC1CCCS(=O)(=O)C1)NC(CO)C(=O)O
InChIInChI=1S/C9H16N2O6S/c12-4-7(8(13)14)11-9(15)10-6-2-1-3-18(16,17)5-6/h6-7,12H,1-5H2,(H,13,14)(H2,10,11,15)
InChIKeyGOKWZQNIYRTFIE-UHFFFAOYSA-N
XLogP-1.69
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 5-1.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1,1-dioxothian-4-yl)carbamoylamino]-3-hydroxypropanoic acid
CID 61201461
2-[(1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid
CID 61181320
1-cyclobutyl-3-(1,1-dioxothian-3-yl)urea
CID 104600925
2-[(1,1-dioxothiolan-3-yl)amino]-3-hydroxypropanoic acid
CID 4263871
4-[(1,1-dioxothian-3-yl)carbamoylamino]-4-oxobutanoic acid
CID 63922384
(2S)-3-hydroxy-2-[(3-methylcyclobutyl)carbamoylamino]propanoic acid
CID 104861581
(2S)-3-hydroxy-2-[(3-methylcyclopentyl)carbamoylamino]propanoic acid
CID 104937677
(2S)-2-[(4-ethylcyclohexyl)carbamoylamino]-3-hydroxypropanoic acid
CID 54955301
(2R)-2-(cycloheptylcarbamoylamino)-4-hydroxybutanoic acid
CID 114005381
(2S)-2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-3-hydroxypropanoic acid
CID 61145252
2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-3-hydroxypropanoic acid
CID 21179606
4-chloro-N-(1,1-dioxothian-3-yl)butanamide
CID 63923315

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothian-3-yl)carbamoylamino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[(1,1-dioxothian-3-yl)carbamoylamino]-3-hydroxypropanoic acid (CID 63923402) is 2-[(1,1-dioxothian-3-yl)carbamoylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[(1,1-dioxothian-3-yl)carbamoylamino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[(1,1-dioxothian-3-yl)carbamoylamino]-3-hydroxypropanoic acid is O=C(NC1CCCS(=O)(=O)C1)NC(CO)C(=O)O.
What is the InChIKey of 2-[(1,1-dioxothian-3-yl)carbamoylamino]-3-hydroxypropanoic acid?
The InChIKey is GOKWZQNIYRTFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O6S/c12-4-7(8(13)14)11-9(15)10-6-2-1-3-18(16,17)5-6/h6-7,12H,1-5H2,(H,13,14)(H2,10,11,15).
What are the key properties of 2-[(1,1-dioxothian-3-yl)carbamoylamino]-3-hydroxypropanoic acid?
2-[(1,1-dioxothian-3-yl)carbamoylamino]-3-hydroxypropanoic acid has a molecular weight of 280.30 g/mol, XLogP of -1.69, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothian-3-yl)carbamoylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 63923402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).