2-[(2-ethoxy-5-oxooxolan-3-yl)amino]-3-sulfanylpropanoic acid

C9H15NO5S — CID 87899408

IUPAC2-[(2-ethoxy-5-oxooxolan-3-yl)amino]-3-sulfanylpropanoic acid
SMILESCCOC1OC(=O)CC1NC(CS)C(=O)O
InChIInChI=1S/C9H15NO5S/c1-2-14-9-5(3-7(11)15-9)10-6(4-16)8(12)13/h5-6,9-10,16H,2-4H2,1H3,(H,12,13)
InChIKeyIYEIRELYDZJTHQ-UHFFFAOYSA-N
MW249.29 g/mol
LogP-0.36
Rot. Bonds6

About 2-[(2-ethoxy-5-oxooxolan-3-yl)amino]-3-sulfanylpropanoic acid

2-[(2-ethoxy-5-oxooxolan-3-yl)amino]-3-sulfanylpropanoic acid (PubChem CID 87899408) has the molecular formula C9H15NO5S and a molecular weight of 249.29 g/mol. Its IUPAC name is 2-[(2-ethoxy-5-oxooxolan-3-yl)amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[(2-ethoxy-5-oxooxolan-3-yl)amino]-3-sulfanylpropanoic acid
PubChem CID87899408
Molecular FormulaC9H15NO5S
Molecular Weight249.29 g/mol
Exact Mass249.07
IUPAC Name2-[(2-ethoxy-5-oxooxolan-3-yl)amino]-3-sulfanylpropanoic acid
SMILESCCOC1OC(=O)CC1NC(CS)C(=O)O
InChIInChI=1S/C9H15NO5S/c1-2-14-9-5(3-7(11)15-9)10-6(4-16)8(12)13/h5-6,9-10,16H,2-4H2,1H3,(H,12,13)
InChIKeyIYEIRELYDZJTHQ-UHFFFAOYSA-N
XLogP-0.36
TPSA84.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethoxy-5-oxooxolan-3-yl)amino]-3-sulfanylpropanoic acid?
The IUPAC name of 2-[(2-ethoxy-5-oxooxolan-3-yl)amino]-3-sulfanylpropanoic acid (CID 87899408) is 2-[(2-ethoxy-5-oxooxolan-3-yl)amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-[(2-ethoxy-5-oxooxolan-3-yl)amino]-3-sulfanylpropanoic acid?
The canonical SMILES for 2-[(2-ethoxy-5-oxooxolan-3-yl)amino]-3-sulfanylpropanoic acid is CCOC1OC(=O)CC1NC(CS)C(=O)O.
What is the InChIKey of 2-[(2-ethoxy-5-oxooxolan-3-yl)amino]-3-sulfanylpropanoic acid?
The InChIKey is IYEIRELYDZJTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO5S/c1-2-14-9-5(3-7(11)15-9)10-6(4-16)8(12)13/h5-6,9-10,16H,2-4H2,1H3,(H,12,13).
What are the key properties of 2-[(2-ethoxy-5-oxooxolan-3-yl)amino]-3-sulfanylpropanoic acid?
2-[(2-ethoxy-5-oxooxolan-3-yl)amino]-3-sulfanylpropanoic acid has a molecular weight of 249.29 g/mol, XLogP of -0.36, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethoxy-5-oxooxolan-3-yl)amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 87899408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).