methyl (2S)-2-acetamido-5-methylhex-4-enoate

C10H17NO3 — CID 11687078

IUPACmethyl (2S)-2-acetamido-5-methylhex-4-enoate
SMILESCOC(=O)[C@H](CC=C(C)C)NC(C)=O
InChIInChI=1S/C10H17NO3/c1-7(2)5-6-9(10(13)14-4)11-8(3)12/h5,9H,6H2,1-4H3,(H,11,12)/t9-/m0/s1
InChIKeyLSMWMXSKWYATEE-VIFPVBQESA-N
MW199.25 g/mol
LogP1.02
Rot. Bonds4

About methyl (2S)-2-acetamido-5-methylhex-4-enoate

methyl (2S)-2-acetamido-5-methylhex-4-enoate (PubChem CID 11687078) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is methyl (2S)-2-acetamido-5-methylhex-4-enoate.

Molecular Properties

Compound Namemethyl (2S)-2-acetamido-5-methylhex-4-enoate
PubChem CID11687078
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Namemethyl (2S)-2-acetamido-5-methylhex-4-enoate
SMILESCOC(=O)[C@H](CC=C(C)C)NC(C)=O
InChIInChI=1S/C10H17NO3/c1-7(2)5-6-9(10(13)14-4)11-8(3)12/h5,9H,6H2,1-4H3,(H,11,12)/t9-/m0/s1
InChIKeyLSMWMXSKWYATEE-VIFPVBQESA-N
XLogP1.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.02
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)-2-acetamido-5-methylhex-4-enoate?
The IUPAC name of methyl (2S)-2-acetamido-5-methylhex-4-enoate (CID 11687078) is methyl (2S)-2-acetamido-5-methylhex-4-enoate.
What is the SMILES notation for methyl (2S)-2-acetamido-5-methylhex-4-enoate?
The canonical SMILES for methyl (2S)-2-acetamido-5-methylhex-4-enoate is COC(=O)[C@H](CC=C(C)C)NC(C)=O.
What is the InChIKey of methyl (2S)-2-acetamido-5-methylhex-4-enoate?
The InChIKey is LSMWMXSKWYATEE-VIFPVBQESA-N. The full InChI is InChI=1S/C10H17NO3/c1-7(2)5-6-9(10(13)14-4)11-8(3)12/h5,9H,6H2,1-4H3,(H,11,12)/t9-/m0/s1.
What are the key properties of methyl (2S)-2-acetamido-5-methylhex-4-enoate?
methyl (2S)-2-acetamido-5-methylhex-4-enoate has a molecular weight of 199.25 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-acetamido-5-methylhex-4-enoate is sourced from PubChem (CID 11687078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).