3-[(1,1-dioxothiolan-3-yl)carbamoyl-ethylamino]propanoic acid

C10H18N2O5S — CID 61183235

IUPAC3-[(1,1-dioxothiolan-3-yl)carbamoyl-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C10H18N2O5S/c1-2-12(5-3-9(13)14)10(15)11-8-4-6-18(16,17)7-8/h8H,2-7H2,1H3,(H,11,15)(H,13,14)
InChIKeyZZGUOTORCLAZDB-UHFFFAOYSA-N
MW278.33 g/mol
LogP-0.32
Rot. Bonds5

About 3-[(1,1-dioxothiolan-3-yl)carbamoyl-ethylamino]propanoic acid

3-[(1,1-dioxothiolan-3-yl)carbamoyl-ethylamino]propanoic acid (PubChem CID 61183235) has the molecular formula C10H18N2O5S and a molecular weight of 278.33 g/mol. Its IUPAC name is 3-[(1,1-dioxothiolan-3-yl)carbamoyl-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[(1,1-dioxothiolan-3-yl)carbamoyl-ethylamino]propanoic acid
PubChem CID61183235
Molecular FormulaC10H18N2O5S
Molecular Weight278.33 g/mol
Exact Mass278.09
IUPAC Name3-[(1,1-dioxothiolan-3-yl)carbamoyl-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C10H18N2O5S/c1-2-12(5-3-9(13)14)10(15)11-8-4-6-18(16,17)7-8/h8H,2-7H2,1H3,(H,11,15)(H,13,14)
InChIKeyZZGUOTORCLAZDB-UHFFFAOYSA-N
XLogP-0.32
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(cyclopropylmethyl)-3-(1,1-dioxothiolan-3-yl)-1-ethylurea
CID 139000231
3-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-1-prop-2-ynylurea
CID 94594481
3-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]-ethylamino]propanoic acid
CID 61204866
3-[(3R)-1,1-dioxothiolan-3-yl]-1,1-dimethylurea
CID 7361259
3-[(1,1-dioxothian-4-yl)carbamoyl-propan-2-ylamino]propanoic acid
CID 61201639
6-[(1,1-dioxothiolan-3-yl)amino]-6-oxohexanoic acid
CID 43529555
1-N-(1,1-dioxothiolan-3-yl)-4-N,4-N-diethylcyclohexane-1,4-dicarboxamide
CID 109149217
3-[tert-butyl-[(1,1-dioxothian-4-yl)carbamoyl]amino]propanoic acid
CID 61201640
N-(1,1-dioxothiolan-3-yl)butanamide
CID 18573523
3-[(1,1-dioxothiolan-3-yl)-methylamino]propanoic acid
CID 18801610
2-[(1,1-dioxothiolan-3-yl)amino]-N,N-diethylpropanamide
CID 43112784
3-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]amino]propanoic acid
CID 43466548

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothiolan-3-yl)carbamoyl-ethylamino]propanoic acid?
The IUPAC name of 3-[(1,1-dioxothiolan-3-yl)carbamoyl-ethylamino]propanoic acid (CID 61183235) is 3-[(1,1-dioxothiolan-3-yl)carbamoyl-ethylamino]propanoic acid.
What is the SMILES notation for 3-[(1,1-dioxothiolan-3-yl)carbamoyl-ethylamino]propanoic acid?
The canonical SMILES for 3-[(1,1-dioxothiolan-3-yl)carbamoyl-ethylamino]propanoic acid is CCN(CCC(=O)O)C(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of 3-[(1,1-dioxothiolan-3-yl)carbamoyl-ethylamino]propanoic acid?
The InChIKey is ZZGUOTORCLAZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O5S/c1-2-12(5-3-9(13)14)10(15)11-8-4-6-18(16,17)7-8/h8H,2-7H2,1H3,(H,11,15)(H,13,14).
What are the key properties of 3-[(1,1-dioxothiolan-3-yl)carbamoyl-ethylamino]propanoic acid?
3-[(1,1-dioxothiolan-3-yl)carbamoyl-ethylamino]propanoic acid has a molecular weight of 278.33 g/mol, XLogP of -0.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothiolan-3-yl)carbamoyl-ethylamino]propanoic acid is sourced from PubChem (CID 61183235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).