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

C10H18N2O6S — CID 79463569

IUPAC2-[2-[(1,1-dioxothian-3-yl)carbamoylamino]ethoxy]acetic acid
SMILESO=C(O)COCCNC(=O)NC1CCCS(=O)(=O)C1
InChIInChI=1S/C10H18N2O6S/c13-9(14)6-18-4-3-11-10(15)12-8-2-1-5-19(16,17)7-8/h8H,1-7H2,(H,13,14)(H2,11,12,15)
InChIKeyJYJHJDOLNIMWDW-UHFFFAOYSA-N
MW294.33 g/mol
LogP-1.04
Rot. Bonds6

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

2-[2-[(1,1-dioxothian-3-yl)carbamoylamino]ethoxy]acetic acid (PubChem CID 79463569) has the molecular formula C10H18N2O6S and a molecular weight of 294.33 g/mol. Its IUPAC name is 2-[2-[(1,1-dioxothian-3-yl)carbamoylamino]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(1,1-dioxothian-3-yl)carbamoylamino]ethoxy]acetic acid
PubChem CID79463569
Molecular FormulaC10H18N2O6S
Molecular Weight294.33 g/mol
Exact Mass294.09
IUPAC Name2-[2-[(1,1-dioxothian-3-yl)carbamoylamino]ethoxy]acetic acid
SMILESO=C(O)COCCNC(=O)NC1CCCS(=O)(=O)C1
InChIInChI=1S/C10H18N2O6S/c13-9(14)6-18-4-3-11-10(15)12-8-2-1-5-19(16,17)7-8/h8H,1-7H2,(H,13,14)(H2,11,12,15)
InChIKeyJYJHJDOLNIMWDW-UHFFFAOYSA-N
XLogP-1.04
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 5-1.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(1,1-dioxothiolan-3-yl)carbamoylamino]ethoxy]acetic acid
CID 79464186
1-cyclobutyl-3-(1,1-dioxothian-3-yl)urea
CID 104600925
4-[(1,1-dioxothian-3-yl)carbamoylamino]-4-oxobutanoic acid
CID 63922384
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[6-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]hexyl]urea
CID 51522467
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-phenoxybutyl)urea
CID 94026963
1-(1,1-dioxothiolan-3-yl)-3-(3-phenylmethoxypropyl)urea
CID 51081517
1-(1,1-dioxothian-3-yl)-3-(pyrrolidin-2-ylmethyl)urea
CID 117234755
1-cyclobutyl-3-[2-(2-hydroxyethoxy)ethyl]urea
CID 116658500
2-[(1,1-dioxothian-3-yl)carbamoylamino]-3-hydroxypropanoic acid
CID 63923402
2-[2-[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]ethoxy]acetic acid
CID 79464236
2-[2-(cycloheptylamino)ethoxy]acetic acid
CID 82934150
1-cyclohexyl-3-[2-(1,1-dioxothiolan-3-yl)ethyl]urea
CID 110748171

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1,1-dioxothian-3-yl)carbamoylamino]ethoxy]acetic acid?
The IUPAC name of 2-[2-[(1,1-dioxothian-3-yl)carbamoylamino]ethoxy]acetic acid (CID 79463569) is 2-[2-[(1,1-dioxothian-3-yl)carbamoylamino]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[(1,1-dioxothian-3-yl)carbamoylamino]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[(1,1-dioxothian-3-yl)carbamoylamino]ethoxy]acetic acid is O=C(O)COCCNC(=O)NC1CCCS(=O)(=O)C1.
What is the InChIKey of 2-[2-[(1,1-dioxothian-3-yl)carbamoylamino]ethoxy]acetic acid?
The InChIKey is JYJHJDOLNIMWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O6S/c13-9(14)6-18-4-3-11-10(15)12-8-2-1-5-19(16,17)7-8/h8H,1-7H2,(H,13,14)(H2,11,12,15).
What are the key properties of 2-[2-[(1,1-dioxothian-3-yl)carbamoylamino]ethoxy]acetic acid?
2-[2-[(1,1-dioxothian-3-yl)carbamoylamino]ethoxy]acetic acid has a molecular weight of 294.33 g/mol, XLogP of -1.04, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1,1-dioxothian-3-yl)carbamoylamino]ethoxy]acetic acid is sourced from PubChem (CID 79463569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).