methyl (2S)-2-[[(E)-but-2-enoyl]amino]-4-methylpentanoate

C11H19NO3 — CID 40640407

IUPACmethyl (2S)-2-[[(E)-but-2-enoyl]amino]-4-methylpentanoate
SMILESC/C=C/C(=O)N[C@@H](CC(C)C)C(=O)OC
InChIInChI=1S/C11H19NO3/c1-5-6-10(13)12-9(7-8(2)3)11(14)15-4/h5-6,8-9H,7H2,1-4H3,(H,12,13)/b6-5+/t9-/m0/s1
InChIKeyOZLFMDHSDKCVAK-CYNONHLPSA-N
MW213.28 g/mol
LogP1.27
Rot. Bonds5

About methyl (2S)-2-[[(E)-but-2-enoyl]amino]-4-methylpentanoate

methyl (2S)-2-[[(E)-but-2-enoyl]amino]-4-methylpentanoate (PubChem CID 40640407) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is methyl (2S)-2-[[(E)-but-2-enoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(E)-but-2-enoyl]amino]-4-methylpentanoate
PubChem CID40640407
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Namemethyl (2S)-2-[[(E)-but-2-enoyl]amino]-4-methylpentanoate
SMILESC/C=C/C(=O)N[C@@H](CC(C)C)C(=O)OC
InChIInChI=1S/C11H19NO3/c1-5-6-10(13)12-9(7-8(2)3)11(14)15-4/h5-6,8-9H,7H2,1-4H3,(H,12,13)/b6-5+/t9-/m0/s1
InChIKeyOZLFMDHSDKCVAK-CYNONHLPSA-N
XLogP1.27
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 ≤ 51.27
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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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(E)-but-2-enoyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[(E)-but-2-enoyl]amino]-4-methylpentanoate (CID 40640407) is methyl (2S)-2-[[(E)-but-2-enoyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[(E)-but-2-enoyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[(E)-but-2-enoyl]amino]-4-methylpentanoate is C/C=C/C(=O)N[C@@H](CC(C)C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[(E)-but-2-enoyl]amino]-4-methylpentanoate?
The InChIKey is OZLFMDHSDKCVAK-CYNONHLPSA-N. The full InChI is InChI=1S/C11H19NO3/c1-5-6-10(13)12-9(7-8(2)3)11(14)15-4/h5-6,8-9H,7H2,1-4H3,(H,12,13)/b6-5+/t9-/m0/s1.
What are the key properties of methyl (2S)-2-[[(E)-but-2-enoyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[(E)-but-2-enoyl]amino]-4-methylpentanoate has a molecular weight of 213.28 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(E)-but-2-enoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 40640407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).