2-[[methyl(prop-2-enoyl)amino]methyl]hexanoic acid

C11H19NO3 — CID 91366319

IUPAC2-[[methyl(prop-2-enoyl)amino]methyl]hexanoic acid
SMILESC=CC(=O)N(C)CC(CCCC)C(=O)O
InChIInChI=1S/C11H19NO3/c1-4-6-7-9(11(14)15)8-12(3)10(13)5-2/h5,9H,2,4,6-8H2,1,3H3,(H,14,15)
InChIKeyBSTZCCIXLXGWTQ-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.52
Rot. Bonds7

About 2-[[methyl(prop-2-enoyl)amino]methyl]hexanoic acid

2-[[methyl(prop-2-enoyl)amino]methyl]hexanoic acid (PubChem CID 91366319) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 2-[[methyl(prop-2-enoyl)amino]methyl]hexanoic acid.

Molecular Properties

Compound Name2-[[methyl(prop-2-enoyl)amino]methyl]hexanoic acid
PubChem CID91366319
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name2-[[methyl(prop-2-enoyl)amino]methyl]hexanoic acid
SMILESC=CC(=O)N(C)CC(CCCC)C(=O)O
InChIInChI=1S/C11H19NO3/c1-4-6-7-9(11(14)15)8-12(3)10(13)5-2/h5,9H,2,4,6-8H2,1,3H3,(H,14,15)
InChIKeyBSTZCCIXLXGWTQ-UHFFFAOYSA-N
XLogP1.52
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(1-(Prop-2-enoyl)piperidin-4-yl)propanoic acid
CID 62217305
2-[(3R)-1-(prop-2-enoyl)piperidin-3-yl]acetic acid
CID 94539592
2-[[Acetyl(ethyl)amino]methyl]hexanoic acid
CID 54002372
2-Methyl-6-(prop-2-enoylamino)hexanoic acid
CID 54183114
6-(2,5-Dioxopyrrol-1-yl)-4-methylhexanoic acid
CID 64364557
2-[(2,5-Dioxopyrrol-1-yl)methyl]hexanoic acid
CID 71133719
2-[(2-Methylprop-2-enoylamino)methyl]hexanoic acid
CID 87770541
2-[(Prop-2-enoylamino)methyl]hexanoic acid
CID 87770589
2-[2-[Methyl(prop-2-enoyl)amino]ethyl]pentanoic acid
CID 90796720
2-[[Methyl(prop-2-enoyl)amino]methyl]butanoic acid
CID 90970178
2-Methyl-6-[methyl(2-methylprop-2-enoyl)amino]hexanoic acid
CID 91091537
2-Ethyl-5-[methyl(prop-2-enoyl)amino]pentanoic acid
CID 91175474

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl(prop-2-enoyl)amino]methyl]hexanoic acid?
The IUPAC name of 2-[[methyl(prop-2-enoyl)amino]methyl]hexanoic acid (CID 91366319) is 2-[[methyl(prop-2-enoyl)amino]methyl]hexanoic acid.
What is the SMILES notation for 2-[[methyl(prop-2-enoyl)amino]methyl]hexanoic acid?
The canonical SMILES for 2-[[methyl(prop-2-enoyl)amino]methyl]hexanoic acid is C=CC(=O)N(C)CC(CCCC)C(=O)O.
What is the InChIKey of 2-[[methyl(prop-2-enoyl)amino]methyl]hexanoic acid?
The InChIKey is BSTZCCIXLXGWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-4-6-7-9(11(14)15)8-12(3)10(13)5-2/h5,9H,2,4,6-8H2,1,3H3,(H,14,15).
What are the key properties of 2-[[methyl(prop-2-enoyl)amino]methyl]hexanoic acid?
2-[[methyl(prop-2-enoyl)amino]methyl]hexanoic acid has a molecular weight of 213.28 g/mol, XLogP of 1.52, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl(prop-2-enoyl)amino]methyl]hexanoic acid is sourced from PubChem (CID 91366319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).