3-methyl-2-[(3-methylbut-2-enoylamino)methyl]butanoic acid

C11H19NO3 — CID 65219891

IUPAC3-methyl-2-[(3-methylbut-2-enoylamino)methyl]butanoic acid
SMILESCC(C)=CC(=O)NCC(C(=O)O)C(C)C
InChIInChI=1S/C11H19NO3/c1-7(2)5-10(13)12-6-9(8(3)4)11(14)15/h5,8-9H,6H2,1-4H3,(H,12,13)(H,14,15)
InChIKeyZSUFXFYBVRABMH-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.43
Rot. Bonds5

About 3-methyl-2-[(3-methylbut-2-enoylamino)methyl]butanoic acid

3-methyl-2-[(3-methylbut-2-enoylamino)methyl]butanoic acid (PubChem CID 65219891) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 3-methyl-2-[(3-methylbut-2-enoylamino)methyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(3-methylbut-2-enoylamino)methyl]butanoic acid
PubChem CID65219891
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name3-methyl-2-[(3-methylbut-2-enoylamino)methyl]butanoic acid
SMILESCC(C)=CC(=O)NCC(C(=O)O)C(C)C
InChIInChI=1S/C11H19NO3/c1-7(2)5-10(13)12-6-9(8(3)4)11(14)15/h5,8-9H,6H2,1-4H3,(H,12,13)(H,14,15)
InChIKeyZSUFXFYBVRABMH-UHFFFAOYSA-N
XLogP1.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(carbamoylamino)methyl]-3-methylbutanoic acid
CID 65218090
2-[(2,3-dimethylbutanoylamino)methyl]-3-methylbutanoic acid
CID 65219944
2-[[(2-acetamidoacetyl)amino]methyl]-3-methylbutanoic acid
CID 65215296
2-[[[(2R)-2-amino-3-methylbutanoyl]amino]methyl]-3-methylbutanoic acid
CID 79011963
3-methyl-2-[(octanoylamino)methyl]butanoic acid
CID 65215548
3-methyl-2-[(prop-2-enoxycarbonylamino)methyl]butanoic acid
CID 65220019
2-[2-(3-methylbut-2-enoylamino)ethoxy]propanoic acid
CID 110495236
N-(3-ethyl-2-hydroxypentyl)-3-methylbut-2-enamide
CID 103770596
2-[(2,2-dimethylpropylcarbamoylamino)methyl]-3-methylbutanoic acid
CID 65223478
2-[[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]methyl]-3-methylbutanoic acid
CID 115344380
2-[(6-aminohexanoylamino)methyl]-3-methylbutanoic acid
CID 65224486
2-[[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]methyl]-3-methylbutanoic acid
CID 106670775

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(3-methylbut-2-enoylamino)methyl]butanoic acid?
The IUPAC name of 3-methyl-2-[(3-methylbut-2-enoylamino)methyl]butanoic acid (CID 65219891) is 3-methyl-2-[(3-methylbut-2-enoylamino)methyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(3-methylbut-2-enoylamino)methyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[(3-methylbut-2-enoylamino)methyl]butanoic acid is CC(C)=CC(=O)NCC(C(=O)O)C(C)C.
What is the InChIKey of 3-methyl-2-[(3-methylbut-2-enoylamino)methyl]butanoic acid?
The InChIKey is ZSUFXFYBVRABMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-7(2)5-10(13)12-6-9(8(3)4)11(14)15/h5,8-9H,6H2,1-4H3,(H,12,13)(H,14,15).
What are the key properties of 3-methyl-2-[(3-methylbut-2-enoylamino)methyl]butanoic acid?
3-methyl-2-[(3-methylbut-2-enoylamino)methyl]butanoic acid has a molecular weight of 213.28 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(3-methylbut-2-enoylamino)methyl]butanoic acid is sourced from PubChem (CID 65219891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).