methyl (2S,3R)-3-methyl-2-(methylamino)pent-4-enoate

C8H15NO2 — CID 135038507

IUPACmethyl (2S,3R)-3-methyl-2-(methylamino)pent-4-enoate
SMILESC=C[C@@H](C)[C@H](NC)C(=O)OC
InChIInChI=1S/C8H15NO2/c1-5-6(2)7(9-3)8(10)11-4/h5-7,9H,1H2,2-4H3/t6-,7+/m1/s1
InChIKeySFWZXDTXMLBOQE-RQJHMYQMSA-N
MW157.21 g/mol
LogP0.57
Rot. Bonds4

About methyl (2S,3R)-3-methyl-2-(methylamino)pent-4-enoate

methyl (2S,3R)-3-methyl-2-(methylamino)pent-4-enoate (PubChem CID 135038507) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is methyl (2S,3R)-3-methyl-2-(methylamino)pent-4-enoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-methyl-2-(methylamino)pent-4-enoate
PubChem CID135038507
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Namemethyl (2S,3R)-3-methyl-2-(methylamino)pent-4-enoate
SMILESC=C[C@@H](C)[C@H](NC)C(=O)OC
InChIInChI=1S/C8H15NO2/c1-5-6(2)7(9-3)8(10)11-4/h5-7,9H,1H2,2-4H3/t6-,7+/m1/s1
InChIKeySFWZXDTXMLBOQE-RQJHMYQMSA-N
XLogP0.57
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-methyl-2-(methylamino)pent-4-enoate?
The IUPAC name of methyl (2S,3R)-3-methyl-2-(methylamino)pent-4-enoate (CID 135038507) is methyl (2S,3R)-3-methyl-2-(methylamino)pent-4-enoate.
What is the SMILES notation for methyl (2S,3R)-3-methyl-2-(methylamino)pent-4-enoate?
The canonical SMILES for methyl (2S,3R)-3-methyl-2-(methylamino)pent-4-enoate is C=C[C@@H](C)[C@H](NC)C(=O)OC.
What is the InChIKey of methyl (2S,3R)-3-methyl-2-(methylamino)pent-4-enoate?
The InChIKey is SFWZXDTXMLBOQE-RQJHMYQMSA-N. The full InChI is InChI=1S/C8H15NO2/c1-5-6(2)7(9-3)8(10)11-4/h5-7,9H,1H2,2-4H3/t6-,7+/m1/s1.
What are the key properties of methyl (2S,3R)-3-methyl-2-(methylamino)pent-4-enoate?
methyl (2S,3R)-3-methyl-2-(methylamino)pent-4-enoate has a molecular weight of 157.21 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-methyl-2-(methylamino)pent-4-enoate is sourced from PubChem (CID 135038507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).