methyl 2-[[(E)-but-2-enoyl]amino]-2-methylpentanoate

C11H19NO3 — CID 43431384

IUPACmethyl 2-[[(E)-but-2-enoyl]amino]-2-methylpentanoate
SMILESC/C=C/C(=O)NC(C)(CCC)C(=O)OC
InChIInChI=1S/C11H19NO3/c1-5-7-9(13)12-11(3,8-6-2)10(14)15-4/h5,7H,6,8H2,1-4H3,(H,12,13)/b7-5+
InChIKeyAZHJSMJYZPILGP-FNORWQNLSA-N
MW213.28 g/mol
LogP1.41
Rot. Bonds5

About methyl 2-[[(E)-but-2-enoyl]amino]-2-methylpentanoate

methyl 2-[[(E)-but-2-enoyl]amino]-2-methylpentanoate (PubChem CID 43431384) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is methyl 2-[[(E)-but-2-enoyl]amino]-2-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[(E)-but-2-enoyl]amino]-2-methylpentanoate
PubChem CID43431384
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Namemethyl 2-[[(E)-but-2-enoyl]amino]-2-methylpentanoate
SMILESC/C=C/C(=O)NC(C)(CCC)C(=O)OC
InChIInChI=1S/C11H19NO3/c1-5-7-9(13)12-11(3,8-6-2)10(14)15-4/h5,7H,6,8H2,1-4H3,(H,12,13)/b7-5+
InChIKeyAZHJSMJYZPILGP-FNORWQNLSA-N
XLogP1.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-4-methylpentanoate
CID 51681571
Methyl 2-(but-2-enoylamino)-4-methylpentanoate
CID 4656118
2,4-Dimethyl-2-(prop-2-enoylamino)pentanoic acid
CID 54150013
methyl 2-[(2E)but-2-enamido]-4-methylpentanoate
CID 6177295
methyl (2S)-2-[[(E)-but-2-enoyl]amino]-4-methylpentanoate
CID 40640407
methyl (2R)-2-[[(E)-but-2-enoyl]amino]-4-methylpentanoate
CID 40640408
methyl 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-4-methylpentanoate
CID 43404381
Methyl 2-methyl-2-(3-methylbut-2-enoylamino)pentanoate
CID 43431505
methyl 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-2-methylpentanoate
CID 43431506
2-Methyl-2-(3-methylbut-2-enoylamino)pentanoic acid
CID 43618492
2-[[(E)-but-2-enoyl]amino]-2-methylpentanoic acid
CID 43618661
2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-2-methylpentanoic acid
CID 43618668

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-but-2-enoyl]amino]-2-methylpentanoate?
The IUPAC name of methyl 2-[[(E)-but-2-enoyl]amino]-2-methylpentanoate (CID 43431384) is methyl 2-[[(E)-but-2-enoyl]amino]-2-methylpentanoate.
What is the SMILES notation for methyl 2-[[(E)-but-2-enoyl]amino]-2-methylpentanoate?
The canonical SMILES for methyl 2-[[(E)-but-2-enoyl]amino]-2-methylpentanoate is C/C=C/C(=O)NC(C)(CCC)C(=O)OC.
What is the InChIKey of methyl 2-[[(E)-but-2-enoyl]amino]-2-methylpentanoate?
The InChIKey is AZHJSMJYZPILGP-FNORWQNLSA-N. The full InChI is InChI=1S/C11H19NO3/c1-5-7-9(13)12-11(3,8-6-2)10(14)15-4/h5,7H,6,8H2,1-4H3,(H,12,13)/b7-5+.
What are the key properties of methyl 2-[[(E)-but-2-enoyl]amino]-2-methylpentanoate?
methyl 2-[[(E)-but-2-enoyl]amino]-2-methylpentanoate has a molecular weight of 213.28 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-but-2-enoyl]amino]-2-methylpentanoate is sourced from PubChem (CID 43431384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).