methyl (2R)-2-(2-methylprop-2-enoylamino)-3-sulfanylpropanoate

C8H13NO3S — CID 87452348

IUPACmethyl (2R)-2-(2-methylprop-2-enoylamino)-3-sulfanylpropanoate
SMILESC=C(C)C(=O)N[C@@H](CS)C(=O)OC
InChIInChI=1S/C8H13NO3S/c1-5(2)7(10)9-6(4-13)8(11)12-3/h6,13H,1,4H2,2-3H3,(H,9,10)/t6-/m0/s1
InChIKeyDKYHSQMCSZBPML-LURJTMIESA-N
MW203.26 g/mol
LogP0.15
Rot. Bonds4

About methyl (2R)-2-(2-methylprop-2-enoylamino)-3-sulfanylpropanoate

methyl (2R)-2-(2-methylprop-2-enoylamino)-3-sulfanylpropanoate (PubChem CID 87452348) has the molecular formula C8H13NO3S and a molecular weight of 203.26 g/mol. Its IUPAC name is methyl (2R)-2-(2-methylprop-2-enoylamino)-3-sulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-(2-methylprop-2-enoylamino)-3-sulfanylpropanoate
PubChem CID87452348
Molecular FormulaC8H13NO3S
Molecular Weight203.26 g/mol
Exact Mass203.06
IUPAC Namemethyl (2R)-2-(2-methylprop-2-enoylamino)-3-sulfanylpropanoate
SMILESC=C(C)C(=O)N[C@@H](CS)C(=O)OC
InChIInChI=1S/C8H13NO3S/c1-5(2)7(10)9-6(4-13)8(11)12-3/h6,13H,1,4H2,2-3H3,(H,9,10)/t6-/m0/s1
InChIKeyDKYHSQMCSZBPML-LURJTMIESA-N
XLogP0.15
TPSA55.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.26
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(2-methylprop-2-enoylamino)-3-sulfanylpropanoate?
The IUPAC name of methyl (2R)-2-(2-methylprop-2-enoylamino)-3-sulfanylpropanoate (CID 87452348) is methyl (2R)-2-(2-methylprop-2-enoylamino)-3-sulfanylpropanoate.
What is the SMILES notation for methyl (2R)-2-(2-methylprop-2-enoylamino)-3-sulfanylpropanoate?
The canonical SMILES for methyl (2R)-2-(2-methylprop-2-enoylamino)-3-sulfanylpropanoate is C=C(C)C(=O)N[C@@H](CS)C(=O)OC.
What is the InChIKey of methyl (2R)-2-(2-methylprop-2-enoylamino)-3-sulfanylpropanoate?
The InChIKey is DKYHSQMCSZBPML-LURJTMIESA-N. The full InChI is InChI=1S/C8H13NO3S/c1-5(2)7(10)9-6(4-13)8(11)12-3/h6,13H,1,4H2,2-3H3,(H,9,10)/t6-/m0/s1.
What are the key properties of methyl (2R)-2-(2-methylprop-2-enoylamino)-3-sulfanylpropanoate?
methyl (2R)-2-(2-methylprop-2-enoylamino)-3-sulfanylpropanoate has a molecular weight of 203.26 g/mol, XLogP of 0.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(2-methylprop-2-enoylamino)-3-sulfanylpropanoate is sourced from PubChem (CID 87452348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).