2-[(3-amino-5,5-dimethylhexanoyl)-prop-2-enylamino]acetic acid

C13H24N2O3 — CID 113497085

IUPAC2-[(3-amino-5,5-dimethylhexanoyl)-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)CC(N)CC(C)(C)C
InChIInChI=1S/C13H24N2O3/c1-5-6-15(9-12(17)18)11(16)7-10(14)8-13(2,3)4/h5,10H,1,6-9,14H2,2-4H3,(H,17,18)
InChIKeyYFDPIOSIVSOQIJ-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.24
Rot. Bonds7

About 2-[(3-amino-5,5-dimethylhexanoyl)-prop-2-enylamino]acetic acid

2-[(3-amino-5,5-dimethylhexanoyl)-prop-2-enylamino]acetic acid (PubChem CID 113497085) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 2-[(3-amino-5,5-dimethylhexanoyl)-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-amino-5,5-dimethylhexanoyl)-prop-2-enylamino]acetic acid
PubChem CID113497085
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name2-[(3-amino-5,5-dimethylhexanoyl)-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)CC(N)CC(C)(C)C
InChIInChI=1S/C13H24N2O3/c1-5-6-15(9-12(17)18)11(16)7-10(14)8-13(2,3)4/h5,10H,1,6-9,14H2,2-4H3,(H,17,18)
InChIKeyYFDPIOSIVSOQIJ-UHFFFAOYSA-N
XLogP1.24
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-amino-3-methylbutanoyl)-prop-2-enylamino]acetic acid
CID 79261884
2-[[(2R)-2-amino-3,3-dimethylbutanoyl]-prop-2-enylamino]acetic acid
CID 103930166
2-[[2-(tert-butylamino)acetyl]-prop-2-enylamino]acetic acid
CID 79262862
2-[[(2R)-2-amino-4-methylpentanoyl]-prop-2-enylamino]acetic acid
CID 104903696
2-[[(2S)-2-aminopentanoyl]-prop-2-enylamino]acetic acid
CID 107570062
2-[butanoyl(prop-2-enyl)amino]acetic acid
CID 79257484
2-[2-methylpropoxycarbonyl(prop-2-enyl)amino]acetic acid
CID 79263335
3-amino-N-ethyl-5,5-dimethyl-N-[2-(methylamino)-2-oxoethyl]hexanamide
CID 113496977
2-[(2-amino-4-methylsulfonylbutanoyl)-prop-2-enylamino]acetic acid
CID 79264585
3-amino-N-(2-methoxyethyl)-4,4-dimethyl-N-prop-2-enylpentanamide
CID 103338776
2-[[(2S,3S)-2-amino-3-methylpentanoyl]-prop-2-enylamino]acetic acid
CID 79263366
2-[2-ethylbutanoyl(prop-2-enyl)amino]acetic acid
CID 79265150

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-5,5-dimethylhexanoyl)-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(3-amino-5,5-dimethylhexanoyl)-prop-2-enylamino]acetic acid (CID 113497085) is 2-[(3-amino-5,5-dimethylhexanoyl)-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(3-amino-5,5-dimethylhexanoyl)-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(3-amino-5,5-dimethylhexanoyl)-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)C(=O)CC(N)CC(C)(C)C.
What is the InChIKey of 2-[(3-amino-5,5-dimethylhexanoyl)-prop-2-enylamino]acetic acid?
The InChIKey is YFDPIOSIVSOQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-5-6-15(9-12(17)18)11(16)7-10(14)8-13(2,3)4/h5,10H,1,6-9,14H2,2-4H3,(H,17,18).
What are the key properties of 2-[(3-amino-5,5-dimethylhexanoyl)-prop-2-enylamino]acetic acid?
2-[(3-amino-5,5-dimethylhexanoyl)-prop-2-enylamino]acetic acid has a molecular weight of 256.35 g/mol, XLogP of 1.24, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-5,5-dimethylhexanoyl)-prop-2-enylamino]acetic acid is sourced from PubChem (CID 113497085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).