methyl (2S)-2-acetamidobut-3-enoate

C7H11NO3 — CID 25169831

IUPACmethyl (2S)-2-acetamidobut-3-enoate
SMILESC=C[C@H](NC(C)=O)C(=O)OC
InChIInChI=1S/C7H11NO3/c1-4-6(7(10)11-3)8-5(2)9/h4,6H,1H2,2-3H3,(H,8,9)/t6-/m0/s1
InChIKeyDLUNQFFKPOIAOQ-LURJTMIESA-N
MW157.17 g/mol
LogP-0.15
Rot. Bonds3

About methyl (2S)-2-acetamidobut-3-enoate

methyl (2S)-2-acetamidobut-3-enoate (PubChem CID 25169831) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is methyl (2S)-2-acetamidobut-3-enoate.

Molecular Properties

Compound Namemethyl (2S)-2-acetamidobut-3-enoate
PubChem CID25169831
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Namemethyl (2S)-2-acetamidobut-3-enoate
SMILESC=C[C@H](NC(C)=O)C(=O)OC
InChIInChI=1S/C7H11NO3/c1-4-6(7(10)11-3)8-5(2)9/h4,6H,1H2,2-3H3,(H,8,9)/t6-/m0/s1
InChIKeyDLUNQFFKPOIAOQ-LURJTMIESA-N
XLogP-0.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 5-0.15
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-acetamidobut-3-enoate?
The IUPAC name of methyl (2S)-2-acetamidobut-3-enoate (CID 25169831) is methyl (2S)-2-acetamidobut-3-enoate.
What is the SMILES notation for methyl (2S)-2-acetamidobut-3-enoate?
The canonical SMILES for methyl (2S)-2-acetamidobut-3-enoate is C=C[C@H](NC(C)=O)C(=O)OC.
What is the InChIKey of methyl (2S)-2-acetamidobut-3-enoate?
The InChIKey is DLUNQFFKPOIAOQ-LURJTMIESA-N. The full InChI is InChI=1S/C7H11NO3/c1-4-6(7(10)11-3)8-5(2)9/h4,6H,1H2,2-3H3,(H,8,9)/t6-/m0/s1.
What are the key properties of methyl (2S)-2-acetamidobut-3-enoate?
methyl (2S)-2-acetamidobut-3-enoate has a molecular weight of 157.17 g/mol, XLogP of -0.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-acetamidobut-3-enoate is sourced from PubChem (CID 25169831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).