5-methyl-3-[(prop-2-enoylamino)methyl]hexanoic acid

C11H19NO3 — CID 65494145

IUPAC5-methyl-3-[(prop-2-enoylamino)methyl]hexanoic acid
SMILESC=CC(=O)NCC(CC(=O)O)CC(C)C
InChIInChI=1S/C11H19NO3/c1-4-10(13)12-7-9(5-8(2)3)6-11(14)15/h4,8-9H,1,5-7H2,2-3H3,(H,12,13)(H,14,15)
InChIKeyOIYUSVYQVDZQON-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.43
Rot. Bonds7

About 5-methyl-3-[(prop-2-enoylamino)methyl]hexanoic acid

5-methyl-3-[(prop-2-enoylamino)methyl]hexanoic acid (PubChem CID 65494145) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 5-methyl-3-[(prop-2-enoylamino)methyl]hexanoic acid.

Molecular Properties

Compound Name5-methyl-3-[(prop-2-enoylamino)methyl]hexanoic acid
PubChem CID65494145
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name5-methyl-3-[(prop-2-enoylamino)methyl]hexanoic acid
SMILESC=CC(=O)NCC(CC(=O)O)CC(C)C
InChIInChI=1S/C11H19NO3/c1-4-10(13)12-7-9(5-8(2)3)6-11(14)15/h4,8-9H,1,5-7H2,2-3H3,(H,12,13)(H,14,15)
InChIKeyOIYUSVYQVDZQON-UHFFFAOYSA-N
XLogP1.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
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

3-[(hexa-2,4-dienoylamino)methyl]-5-methylhexanoic acid
CID 77070699
5-methyl-3-[(2-methylpropanoylamino)methyl]hexanoic acid
CID 65492879
5-methyl-3-[(2-methylbutanoylamino)methyl]hexanoic acid
CID 65495173
3-[[[(2R)-2-amino-4-methylpentanoyl]amino]methyl]-5-methylhexanoic acid
CID 104903629
(3S)-3-[(3-aminopropanoylamino)methyl]-5-methylhexanoic acid
CID 65493919
5-methyl-3-[(octanoylamino)methyl]hexanoic acid
CID 65492458
5-methyl-3-[[4-(methylamino)butanoylamino]methyl]hexanoic acid
CID 65494760
(3S)-5-methyl-3-[(3-propylhex-1-en-2-ylamino)methyl]hexanoic acid
CID 155273791
(3S)-5-methyl-3-[[3-(methylamino)propanoylamino]methyl]hexanoic acid
CID 65494541
(3S)-5-methyl-3-[(2-methylsulfonylpropanoylamino)methyl]hexanoic acid
CID 104517686
(3S)-5-methyl-3-[[(2-propan-2-yloxyacetyl)amino]methyl]hexanoic acid
CID 103940346
formic acid;N-(2-methylpropyl)prop-2-enamide
CID 174936612

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[(prop-2-enoylamino)methyl]hexanoic acid?
The IUPAC name of 5-methyl-3-[(prop-2-enoylamino)methyl]hexanoic acid (CID 65494145) is 5-methyl-3-[(prop-2-enoylamino)methyl]hexanoic acid.
What is the SMILES notation for 5-methyl-3-[(prop-2-enoylamino)methyl]hexanoic acid?
The canonical SMILES for 5-methyl-3-[(prop-2-enoylamino)methyl]hexanoic acid is C=CC(=O)NCC(CC(=O)O)CC(C)C.
What is the InChIKey of 5-methyl-3-[(prop-2-enoylamino)methyl]hexanoic acid?
The InChIKey is OIYUSVYQVDZQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-4-10(13)12-7-9(5-8(2)3)6-11(14)15/h4,8-9H,1,5-7H2,2-3H3,(H,12,13)(H,14,15).
What are the key properties of 5-methyl-3-[(prop-2-enoylamino)methyl]hexanoic acid?
5-methyl-3-[(prop-2-enoylamino)methyl]hexanoic acid has a molecular weight of 213.28 g/mol, XLogP of 1.43, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[(prop-2-enoylamino)methyl]hexanoic acid is sourced from PubChem (CID 65494145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).