methyl (2R)-2-amino-2-(sulfanylmethyl)pent-4-enoate

C7H13NO2S — CID 134988201

IUPACmethyl (2R)-2-amino-2-(sulfanylmethyl)pent-4-enoate
SMILESC=CC[C@](N)(CS)C(=O)OC
InChIInChI=1S/C7H13NO2S/c1-3-4-7(8,5-11)6(9)10-2/h3,11H,1,4-5,8H2,2H3/t7-/m0/s1
InChIKeyBHBBZNNBEYDKBH-ZETCQYMHSA-N
MW175.25 g/mol
LogP0.36
Rot. Bonds4

About methyl (2R)-2-amino-2-(sulfanylmethyl)pent-4-enoate

methyl (2R)-2-amino-2-(sulfanylmethyl)pent-4-enoate (PubChem CID 134988201) has the molecular formula C7H13NO2S and a molecular weight of 175.25 g/mol. Its IUPAC name is methyl (2R)-2-amino-2-(sulfanylmethyl)pent-4-enoate.

Molecular Properties

Compound Namemethyl (2R)-2-amino-2-(sulfanylmethyl)pent-4-enoate
PubChem CID134988201
Molecular FormulaC7H13NO2S
Molecular Weight175.25 g/mol
Exact Mass175.07
IUPAC Namemethyl (2R)-2-amino-2-(sulfanylmethyl)pent-4-enoate
SMILESC=CC[C@](N)(CS)C(=O)OC
InChIInChI=1S/C7H13NO2S/c1-3-4-7(8,5-11)6(9)10-2/h3,11H,1,4-5,8H2,2H3/t7-/m0/s1
InChIKeyBHBBZNNBEYDKBH-ZETCQYMHSA-N
XLogP0.36
TPSA52.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.25
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-2-(sulfanylmethyl)pent-4-enamide
CID 87585546
methyl (2S)-2-amino-2-methylpent-4-enoate
CID 10261200
methyl 2-(hydroxymethyl)-2-methylpent-4-enoate
CID 18728417
tetramethyl (6E)-dodeca-1,6,11-triene-3,3,8,8-tetracarboxylate
CID 11349994
methyl 2-ethyl-2-methylpent-4-enoate
CID 14714437
dimethyl 2-(2-oxopropyl)-2-prop-2-enylpropanedioate
CID 46895391
dimethyl 2-[(E)-but-2-enyl]-2-prop-2-enylpropanedioate
CID 10609285
methyl 2-amino-2,2-dihydroxyacetate
CID 123538749
ethyl (2S)-2-[(1S)-1-methoxyethyl]-2-methylpent-4-enoate
CID 101058403
methyl 2-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate
CID 10658806
methyl (2S)-2-ethyl-2-propylpent-4-enoate
CID 642266
methyl (2S)-2-(aziridin-1-yl)-2-methylpent-4-enoate
CID 163655825

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-amino-2-(sulfanylmethyl)pent-4-enoate?
The IUPAC name of methyl (2R)-2-amino-2-(sulfanylmethyl)pent-4-enoate (CID 134988201) is methyl (2R)-2-amino-2-(sulfanylmethyl)pent-4-enoate.
What is the SMILES notation for methyl (2R)-2-amino-2-(sulfanylmethyl)pent-4-enoate?
The canonical SMILES for methyl (2R)-2-amino-2-(sulfanylmethyl)pent-4-enoate is C=CC[C@](N)(CS)C(=O)OC.
What is the InChIKey of methyl (2R)-2-amino-2-(sulfanylmethyl)pent-4-enoate?
The InChIKey is BHBBZNNBEYDKBH-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H13NO2S/c1-3-4-7(8,5-11)6(9)10-2/h3,11H,1,4-5,8H2,2H3/t7-/m0/s1.
What are the key properties of methyl (2R)-2-amino-2-(sulfanylmethyl)pent-4-enoate?
methyl (2R)-2-amino-2-(sulfanylmethyl)pent-4-enoate has a molecular weight of 175.25 g/mol, XLogP of 0.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-amino-2-(sulfanylmethyl)pent-4-enoate is sourced from PubChem (CID 134988201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).