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

C8H14N2O5S — CID 28510653

IUPAC3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C8H14N2O5S/c11-7(12)1-3-9-8(13)10-6-2-4-16(14,15)5-6/h6H,1-5H2,(H,11,12)(H2,9,10,13)/t6-/m0/s1
InChIKeyQOXDKKYEDYITQK-LURJTMIESA-N
MW250.28 g/mol
LogP-1.05
Rot. Bonds4

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

3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]propanoic acid (PubChem CID 28510653) has the molecular formula C8H14N2O5S and a molecular weight of 250.28 g/mol. Its IUPAC name is 3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]propanoic acid
PubChem CID28510653
Molecular FormulaC8H14N2O5S
Molecular Weight250.28 g/mol
Exact Mass250.06
IUPAC Name3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C8H14N2O5S/c11-7(12)1-3-9-8(13)10-6-2-4-16(14,15)5-6/h6H,1-5H2,(H,11,12)(H2,9,10,13)/t6-/m0/s1
InChIKeyQOXDKKYEDYITQK-LURJTMIESA-N
XLogP-1.05
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 5-1.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]propanoic acid?
The IUPAC name of 3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]propanoic acid (CID 28510653) is 3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]propanoic acid?
The canonical SMILES for 3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]propanoic acid is O=C(O)CCNC(=O)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]propanoic acid?
The InChIKey is QOXDKKYEDYITQK-LURJTMIESA-N. The full InChI is InChI=1S/C8H14N2O5S/c11-7(12)1-3-9-8(13)10-6-2-4-16(14,15)5-6/h6H,1-5H2,(H,11,12)(H2,9,10,13)/t6-/m0/s1.
What are the key properties of 3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]propanoic acid?
3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]propanoic acid has a molecular weight of 250.28 g/mol, XLogP of -1.05, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]propanoic acid is sourced from PubChem (CID 28510653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).