2-[3-(carbamoylamino)-3-oxopropyl]sulfanylacetic acid

C6H10N2O4S — CID 43352250

IUPAC2-[3-(carbamoylamino)-3-oxopropyl]sulfanylacetic acid
SMILESNC(=O)NC(=O)CCSCC(=O)O
InChIInChI=1S/C6H10N2O4S/c7-6(12)8-4(9)1-2-13-3-5(10)11/h1-3H2,(H,10,11)(H3,7,8,9,12)
InChIKeyCUTAVPJXSRLMOP-UHFFFAOYSA-N
MW206.22 g/mol
LogP-0.61
Rot. Bonds5

About 2-[3-(carbamoylamino)-3-oxopropyl]sulfanylacetic acid

2-[3-(carbamoylamino)-3-oxopropyl]sulfanylacetic acid (PubChem CID 43352250) has the molecular formula C6H10N2O4S and a molecular weight of 206.22 g/mol. Its IUPAC name is 2-[3-(carbamoylamino)-3-oxopropyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[3-(carbamoylamino)-3-oxopropyl]sulfanylacetic acid
PubChem CID43352250
Molecular FormulaC6H10N2O4S
Molecular Weight206.22 g/mol
Exact Mass206.04
IUPAC Name2-[3-(carbamoylamino)-3-oxopropyl]sulfanylacetic acid
SMILESNC(=O)NC(=O)CCSCC(=O)O
InChIInChI=1S/C6H10N2O4S/c7-6(12)8-4(9)1-2-13-3-5(10)11/h1-3H2,(H,10,11)(H3,7,8,9,12)
InChIKeyCUTAVPJXSRLMOP-UHFFFAOYSA-N
XLogP-0.61
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.22
LogP ≤ 5-0.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-{[2-(Carbamoylamino)-2-oxoethyl]sulfanyl}acetic acid
CID 16784183
2-{[2-(Carbamoylamino)-2-oxoethyl]sulfanyl}propanoic acid
CID 24696712
3-[2-(Carbamoylamino)-2-oxoethyl]sulfanylpropanoic acid
CID 24708008
3-[2-(Carbamoylamino)-2-oxoethyl]sulfonylpropanoic acid
CID 24711773
3-[1-(Methylcarbamoylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid
CID 43082840
3-[1-(Carbamoylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid
CID 43082841
2-[1-(Carbamoylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid
CID 43082894
2-[1-(Methylcarbamoylamino)-1-oxopropan-2-yl]sulfanylacetic acid
CID 43082972
2-[1-(Carbamoylamino)-1-oxopropan-2-yl]sulfanylacetic acid
CID 43082973
3-[2-(Methylcarbamoylamino)-2-oxoethyl]sulfanylpropanoic acid
CID 43091316
2-[1-(Carbamoylamino)-1-oxopropan-2-yl]sulfonylacetic acid
CID 43117008
2-[1-(Carbamoylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid
CID 43117067

Frequently Asked Questions

What is the IUPAC name of 2-[3-(carbamoylamino)-3-oxopropyl]sulfanylacetic acid?
The IUPAC name of 2-[3-(carbamoylamino)-3-oxopropyl]sulfanylacetic acid (CID 43352250) is 2-[3-(carbamoylamino)-3-oxopropyl]sulfanylacetic acid.
What is the SMILES notation for 2-[3-(carbamoylamino)-3-oxopropyl]sulfanylacetic acid?
The canonical SMILES for 2-[3-(carbamoylamino)-3-oxopropyl]sulfanylacetic acid is NC(=O)NC(=O)CCSCC(=O)O.
What is the InChIKey of 2-[3-(carbamoylamino)-3-oxopropyl]sulfanylacetic acid?
The InChIKey is CUTAVPJXSRLMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O4S/c7-6(12)8-4(9)1-2-13-3-5(10)11/h1-3H2,(H,10,11)(H3,7,8,9,12).
What are the key properties of 2-[3-(carbamoylamino)-3-oxopropyl]sulfanylacetic acid?
2-[3-(carbamoylamino)-3-oxopropyl]sulfanylacetic acid has a molecular weight of 206.22 g/mol, XLogP of -0.61, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(carbamoylamino)-3-oxopropyl]sulfanylacetic acid is sourced from PubChem (CID 43352250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).