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

C9H16N2O5S — CID 62131103

IUPAC3-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C9H16N2O5S/c12-8(13)1-3-10-9(14)11-5-7-2-4-17(15,16)6-7/h7H,1-6H2,(H,12,13)(H2,10,11,14)
InChIKeyPHAYWBXDQJWQOB-UHFFFAOYSA-N
MW264.30 g/mol
LogP-0.81
Rot. Bonds5

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

3-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]propanoic acid (PubChem CID 62131103) has the molecular formula C9H16N2O5S and a molecular weight of 264.30 g/mol. Its IUPAC name is 3-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]propanoic acid
PubChem CID62131103
Molecular FormulaC9H16N2O5S
Molecular Weight264.30 g/mol
Exact Mass264.08
IUPAC Name3-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C9H16N2O5S/c12-8(13)1-3-10-9(14)11-5-7-2-4-17(15,16)6-7/h7H,1-6H2,(H,12,13)(H2,10,11,14)
InChIKeyPHAYWBXDQJWQOB-UHFFFAOYSA-N
XLogP-0.81
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 5-0.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-aminopropyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 117234622
5-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-5-oxopentanoic acid
CID 62132707
1-[(1,1-dioxothiolan-3-yl)methyl]-3-octadecylurea
CID 43827375
N-[6-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]hexyl]formamide
CID 102566565
5-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-2-methylpentanoic acid
CID 104686590
1-[(1,1-dioxothian-3-yl)methyl]-3-(2-hydroxyethyl)urea
CID 117235123
1-[[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115451556
1-[(1,1-dioxothian-4-yl)methyl]-3-(2-hydroxyethyl)urea
CID 117234633
1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-hydroxy-2-phenylethyl)urea
CID 53498206
1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[2-(4-methylpiperidin-1-yl)ethyl]urea
CID 94194365
2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-2-methylpropanoic acid
CID 55039191
3-(thiolan-3-ylmethylcarbamoylamino)propanoic acid
CID 107297506

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]propanoic acid?
The IUPAC name of 3-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]propanoic acid (CID 62131103) is 3-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]propanoic acid.
What is the SMILES notation for 3-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]propanoic acid?
The canonical SMILES for 3-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]propanoic acid is O=C(O)CCNC(=O)NCC1CCS(=O)(=O)C1.
What is the InChIKey of 3-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]propanoic acid?
The InChIKey is PHAYWBXDQJWQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O5S/c12-8(13)1-3-10-9(14)11-5-7-2-4-17(15,16)6-7/h7H,1-6H2,(H,12,13)(H2,10,11,14).
What are the key properties of 3-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]propanoic acid?
3-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]propanoic acid has a molecular weight of 264.30 g/mol, XLogP of -0.81, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]propanoic acid is sourced from PubChem (CID 62131103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).