3-[2-(carbamoylamino)-2-oxoethyl]sulfanylpropanoic acid

C6H10N2O4S — CID 24708008

IUPAC3-[2-(carbamoylamino)-2-oxoethyl]sulfanylpropanoic acid
SMILESNC(=O)NC(=O)CSCCC(=O)O
InChIInChI=1S/C6H10N2O4S/c7-6(12)8-4(9)3-13-2-1-5(10)11/h1-3H2,(H,10,11)(H3,7,8,9,12)
InChIKeyMQNXUDRXPNPNBM-UHFFFAOYSA-N
MW206.22 g/mol
LogP-0.61
Rot. Bonds5

About 3-[2-(carbamoylamino)-2-oxoethyl]sulfanylpropanoic acid

3-[2-(carbamoylamino)-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 24708008) has the molecular formula C6H10N2O4S and a molecular weight of 206.22 g/mol. Its IUPAC name is 3-[2-(carbamoylamino)-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[2-(carbamoylamino)-2-oxoethyl]sulfanylpropanoic acid
PubChem CID24708008
Molecular FormulaC6H10N2O4S
Molecular Weight206.22 g/mol
Exact Mass206.04
IUPAC Name3-[2-(carbamoylamino)-2-oxoethyl]sulfanylpropanoic acid
SMILESNC(=O)NC(=O)CSCCC(=O)O
InChIInChI=1S/C6H10N2O4S/c7-6(12)8-4(9)3-13-2-1-5(10)11/h1-3H2,(H,10,11)(H3,7,8,9,12)
InChIKeyMQNXUDRXPNPNBM-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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Frequently Asked Questions

What is the IUPAC name of 3-[2-(carbamoylamino)-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of 3-[2-(carbamoylamino)-2-oxoethyl]sulfanylpropanoic acid (CID 24708008) is 3-[2-(carbamoylamino)-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[2-(carbamoylamino)-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[2-(carbamoylamino)-2-oxoethyl]sulfanylpropanoic acid is NC(=O)NC(=O)CSCCC(=O)O.
What is the InChIKey of 3-[2-(carbamoylamino)-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is MQNXUDRXPNPNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O4S/c7-6(12)8-4(9)3-13-2-1-5(10)11/h1-3H2,(H,10,11)(H3,7,8,9,12).
What are the key properties of 3-[2-(carbamoylamino)-2-oxoethyl]sulfanylpropanoic acid?
3-[2-(carbamoylamino)-2-oxoethyl]sulfanylpropanoic 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 3-[2-(carbamoylamino)-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 24708008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).