ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate

C10H19NO4S — CID 7068955

IUPACethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate
SMILESCCOC(=O)[C@H](CS)NC(=O)OC(C)(C)C
InChIInChI=1S/C10H19NO4S/c1-5-14-8(12)7(6-16)11-9(13)15-10(2,3)4/h7,16H,5-6H2,1-4H3,(H,11,13)/t7-/m0/s1
InChIKeyZJZLASCAYWETRX-ZETCQYMHSA-N
MW249.33 g/mol
LogP1.37
Rot. Bonds4

About ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate

ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate (PubChem CID 7068955) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate
PubChem CID7068955
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Nameethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate
SMILESCCOC(=O)[C@H](CS)NC(=O)OC(C)(C)C
InChIInChI=1S/C10H19NO4S/c1-5-14-8(12)7(6-16)11-9(13)15-10(2,3)4/h7,16H,5-6H2,1-4H3,(H,11,13)/t7-/m0/s1
InChIKeyZJZLASCAYWETRX-ZETCQYMHSA-N
XLogP1.37
TPSA64.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate?
The IUPAC name of ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate (CID 7068955) is ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate.
What is the SMILES notation for ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate?
The canonical SMILES for ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate is CCOC(=O)[C@H](CS)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate?
The InChIKey is ZJZLASCAYWETRX-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H19NO4S/c1-5-14-8(12)7(6-16)11-9(13)15-10(2,3)4/h7,16H,5-6H2,1-4H3,(H,11,13)/t7-/m0/s1.
What are the key properties of ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate?
ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate has a molecular weight of 249.33 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate is sourced from PubChem (CID 7068955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).