2-methyl-3-[methyl(4-prop-2-enoxybutanoyl)amino]propanoic acid

C12H21NO4 — CID 119228467

IUPAC2-methyl-3-[methyl(4-prop-2-enoxybutanoyl)amino]propanoic acid
SMILESC=CCOCCCC(=O)N(C)CC(C)C(=O)O
InChIInChI=1S/C12H21NO4/c1-4-7-17-8-5-6-11(14)13(3)9-10(2)12(15)16/h4,10H,1,5-9H2,2-3H3,(H,15,16)
InChIKeyYQAOJHYJHVYHHO-UHFFFAOYSA-N
MW243.30 g/mol
LogP1.15
Rot. Bonds9

About 2-methyl-3-[methyl(4-prop-2-enoxybutanoyl)amino]propanoic acid

2-methyl-3-[methyl(4-prop-2-enoxybutanoyl)amino]propanoic acid (PubChem CID 119228467) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 2-methyl-3-[methyl(4-prop-2-enoxybutanoyl)amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl(4-prop-2-enoxybutanoyl)amino]propanoic acid
PubChem CID119228467
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name2-methyl-3-[methyl(4-prop-2-enoxybutanoyl)amino]propanoic acid
SMILESC=CCOCCCC(=O)N(C)CC(C)C(=O)O
InChIInChI=1S/C12H21NO4/c1-4-7-17-8-5-6-11(14)13(3)9-10(2)12(15)16/h4,10H,1,5-9H2,2-3H3,(H,15,16)
InChIKeyYQAOJHYJHVYHHO-UHFFFAOYSA-N
XLogP1.15
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[5-methoxypentanoyl(methyl)amino]-2-methylpropanoic acid
CID 115731246
3-[3-(2-methoxyethoxy)propanoyl-methylamino]-2-methylpropanoic acid
CID 119228574
2-methyl-3-[methyl(nonanoyl)amino]propanoic acid
CID 55008354
N-(1-aminopropan-2-yl)-N-methyl-4-prop-2-enoxybutanamide;hydrochloride
CID 119583219
3-[5,5-dimethylhexanoyl(methyl)amino]-2-methylpropanoic acid
CID 119228445
3-[4-(4-acetyl-2-methoxyphenoxy)butanoyl-methylamino]-2-methylpropanoic acid
CID 119227817
N-(2-hydroxypropyl)-4-methoxy-N-methylbutanamide
CID 79543922
2-methyl-3-[methyl-[5-(4-methylsulfonylphenoxy)pentanoyl]amino]propanoic acid
CID 122111798
3-[[5-(4-methoxyphenyl)-5-oxopentanoyl]-methylamino]-2-methylpropanoic acid
CID 120687229
N-methyl-4-[2-[4-[methyl(2-methylpropyl)amino]butoxy]ethoxy]-N-(2-methylpropyl)butanamide
CID 177260633
2-methyl-3-[methyl(4-pyrazol-1-ylbutanoyl)amino]propanoic acid
CID 122111631
3-[cyclopropyl(4-propan-2-yloxybutanoyl)amino]-2-methylpropanoic acid
CID 120689469

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl(4-prop-2-enoxybutanoyl)amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl(4-prop-2-enoxybutanoyl)amino]propanoic acid (CID 119228467) is 2-methyl-3-[methyl(4-prop-2-enoxybutanoyl)amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl(4-prop-2-enoxybutanoyl)amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl(4-prop-2-enoxybutanoyl)amino]propanoic acid is C=CCOCCCC(=O)N(C)CC(C)C(=O)O.
What is the InChIKey of 2-methyl-3-[methyl(4-prop-2-enoxybutanoyl)amino]propanoic acid?
The InChIKey is YQAOJHYJHVYHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-4-7-17-8-5-6-11(14)13(3)9-10(2)12(15)16/h4,10H,1,5-9H2,2-3H3,(H,15,16).
What are the key properties of 2-methyl-3-[methyl(4-prop-2-enoxybutanoyl)amino]propanoic acid?
2-methyl-3-[methyl(4-prop-2-enoxybutanoyl)amino]propanoic acid has a molecular weight of 243.30 g/mol, XLogP of 1.15, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl(4-prop-2-enoxybutanoyl)amino]propanoic acid is sourced from PubChem (CID 119228467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).