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

C9H16N2O6S — CID 79464186

IUPAC2-[2-[(1,1-dioxothiolan-3-yl)carbamoylamino]ethoxy]acetic acid
SMILESO=C(O)COCCNC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C9H16N2O6S/c12-8(13)5-17-3-2-10-9(14)11-7-1-4-18(15,16)6-7/h7H,1-6H2,(H,12,13)(H2,10,11,14)
InChIKeyNDKVHSBJHBLFFY-UHFFFAOYSA-N
MW280.30 g/mol
LogP-1.43
Rot. Bonds6

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

2-[2-[(1,1-dioxothiolan-3-yl)carbamoylamino]ethoxy]acetic acid (PubChem CID 79464186) has the molecular formula C9H16N2O6S and a molecular weight of 280.30 g/mol. Its IUPAC name is 2-[2-[(1,1-dioxothiolan-3-yl)carbamoylamino]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(1,1-dioxothiolan-3-yl)carbamoylamino]ethoxy]acetic acid
PubChem CID79464186
Molecular FormulaC9H16N2O6S
Molecular Weight280.30 g/mol
Exact Mass280.07
IUPAC Name2-[2-[(1,1-dioxothiolan-3-yl)carbamoylamino]ethoxy]acetic acid
SMILESO=C(O)COCCNC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C9H16N2O6S/c12-8(13)5-17-3-2-10-9(14)11-7-1-4-18(15,16)6-7/h7H,1-6H2,(H,12,13)(H2,10,11,14)
InChIKeyNDKVHSBJHBLFFY-UHFFFAOYSA-N
XLogP-1.43
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 5-1.43
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-dioxothian-3-yl)carbamoylamino]ethoxy]acetic acid
CID 79463569
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[6-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]hexyl]urea
CID 51522467
1-(1,1-dioxothiolan-3-yl)-3-(3-phenylmethoxypropyl)urea
CID 51081517
1,3-bis(1,1-dioxothiolan-3-yl)urea
CID 2831152
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-phenoxybutyl)urea
CID 94026963
2-[2-[(1,1-dioxothiolan-3-yl)amino]ethoxy]acetamide
CID 106236546
1-(1,1-dioxothiolan-3-yl)-3-(3,3-diphenylpropyl)urea
CID 47016194
2-[2-[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]ethoxy]acetic acid
CID 79464236
1-[(3R)-1,1-dioxothiolan-3-yl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea
CID 95134797
2-chloro-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]acetamide
CID 7042972
N,N'-bis[(3S)-1,1-dioxothiolan-3-yl]oxamide
CID 7102189
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[2-(2-methoxyphenyl)ethyl]urea
CID 94017520

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1,1-dioxothiolan-3-yl)carbamoylamino]ethoxy]acetic acid?
The IUPAC name of 2-[2-[(1,1-dioxothiolan-3-yl)carbamoylamino]ethoxy]acetic acid (CID 79464186) is 2-[2-[(1,1-dioxothiolan-3-yl)carbamoylamino]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[(1,1-dioxothiolan-3-yl)carbamoylamino]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[(1,1-dioxothiolan-3-yl)carbamoylamino]ethoxy]acetic acid is O=C(O)COCCNC(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of 2-[2-[(1,1-dioxothiolan-3-yl)carbamoylamino]ethoxy]acetic acid?
The InChIKey is NDKVHSBJHBLFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O6S/c12-8(13)5-17-3-2-10-9(14)11-7-1-4-18(15,16)6-7/h7H,1-6H2,(H,12,13)(H2,10,11,14).
What are the key properties of 2-[2-[(1,1-dioxothiolan-3-yl)carbamoylamino]ethoxy]acetic acid?
2-[2-[(1,1-dioxothiolan-3-yl)carbamoylamino]ethoxy]acetic acid has a molecular weight of 280.30 g/mol, XLogP of -1.43, 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-dioxothiolan-3-yl)carbamoylamino]ethoxy]acetic acid is sourced from PubChem (CID 79464186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).