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

C7H11NO5S — CID 43237218

IUPAC3-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanylpropanoic acid
SMILESCOC(=O)NC(=O)CSCCC(=O)O
InChIInChI=1S/C7H11NO5S/c1-13-7(12)8-5(9)4-14-3-2-6(10)11/h2-4H2,1H3,(H,10,11)(H,8,9,12)
InChIKeyWSEDZOGMQHHMCQ-UHFFFAOYSA-N
MW221.23 g/mol
LogP0.08
Rot. Bonds5

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

3-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 43237218) has the molecular formula C7H11NO5S and a molecular weight of 221.23 g/mol. Its IUPAC name is 3-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanylpropanoic acid
PubChem CID43237218
Molecular FormulaC7H11NO5S
Molecular Weight221.23 g/mol
Exact Mass221.04
IUPAC Name3-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanylpropanoic acid
SMILESCOC(=O)NC(=O)CSCCC(=O)O
InChIInChI=1S/C7H11NO5S/c1-13-7(12)8-5(9)4-14-3-2-6(10)11/h2-4H2,1H3,(H,10,11)(H,8,9,12)
InChIKeyWSEDZOGMQHHMCQ-UHFFFAOYSA-N
XLogP0.08
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(methoxycarbonylamino)-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of 3-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanylpropanoic acid (CID 43237218) is 3-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanylpropanoic acid is COC(=O)NC(=O)CSCCC(=O)O.
What is the InChIKey of 3-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is WSEDZOGMQHHMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO5S/c1-13-7(12)8-5(9)4-14-3-2-6(10)11/h2-4H2,1H3,(H,10,11)(H,8,9,12).
What are the key properties of 3-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanylpropanoic acid?
3-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 221.23 g/mol, XLogP of 0.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 43237218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).