3-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid

C7H12N2O4S — CID 43082841

IUPAC3-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid
SMILESCC(SCCC(=O)O)C(=O)NC(N)=O
InChIInChI=1S/C7H12N2O4S/c1-4(6(12)9-7(8)13)14-3-2-5(10)11/h4H,2-3H2,1H3,(H,10,11)(H3,8,9,12,13)
InChIKeyOTESKQJHZAOYKA-UHFFFAOYSA-N
MW220.25 g/mol
LogP-0.22
Rot. Bonds5

About 3-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid

3-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid (PubChem CID 43082841) has the molecular formula C7H12N2O4S and a molecular weight of 220.25 g/mol. Its IUPAC name is 3-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid
PubChem CID43082841
Molecular FormulaC7H12N2O4S
Molecular Weight220.25 g/mol
Exact Mass220.05
IUPAC Name3-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid
SMILESCC(SCCC(=O)O)C(=O)NC(N)=O
InChIInChI=1S/C7H12N2O4S/c1-4(6(12)9-7(8)13)14-3-2-5(10)11/h4H,2-3H2,1H3,(H,10,11)(H3,8,9,12,13)
InChIKeyOTESKQJHZAOYKA-UHFFFAOYSA-N
XLogP-0.22
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid?
The IUPAC name of 3-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid (CID 43082841) is 3-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid?
The canonical SMILES for 3-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid is CC(SCCC(=O)O)C(=O)NC(N)=O.
What is the InChIKey of 3-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid?
The InChIKey is OTESKQJHZAOYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O4S/c1-4(6(12)9-7(8)13)14-3-2-5(10)11/h4H,2-3H2,1H3,(H,10,11)(H3,8,9,12,13).
What are the key properties of 3-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid?
3-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid has a molecular weight of 220.25 g/mol, XLogP of -0.22, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid is sourced from PubChem (CID 43082841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).