3-[1-adamantyl(2-methylprop-2-enyl)amino]-2-methylpropanoic acid

C18H29NO2 — CID 82329838

IUPAC3-[1-adamantyl(2-methylprop-2-enyl)amino]-2-methylpropanoic acid
SMILESC=C(C)CN(CC(C)C(=O)O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H29NO2/c1-12(2)10-19(11-13(3)17(20)21)18-7-14-4-15(8-18)6-16(5-14)9-18/h13-16H,1,4-11H2,2-3H3,(H,20,21)
InChIKeyUWTFDUPRFSAKDU-UHFFFAOYSA-N
MW291.44 g/mol
LogP3.55
Rot. Bonds6

About 3-[1-adamantyl(2-methylprop-2-enyl)amino]-2-methylpropanoic acid

3-[1-adamantyl(2-methylprop-2-enyl)amino]-2-methylpropanoic acid (PubChem CID 82329838) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is 3-[1-adamantyl(2-methylprop-2-enyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[1-adamantyl(2-methylprop-2-enyl)amino]-2-methylpropanoic acid
PubChem CID82329838
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Name3-[1-adamantyl(2-methylprop-2-enyl)amino]-2-methylpropanoic acid
SMILESC=C(C)CN(CC(C)C(=O)O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H29NO2/c1-12(2)10-19(11-13(3)17(20)21)18-7-14-4-15(8-18)6-16(5-14)9-18/h13-16H,1,4-11H2,2-3H3,(H,20,21)
InChIKeyUWTFDUPRFSAKDU-UHFFFAOYSA-N
XLogP3.55
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[acetyl(1-adamantyl)amino]-3-sulfanylpropanoic acid
CID 87754326
4-(1-adamantyl)-2-methylidenepentanoic acid
CID 66657473
N-(1-adamantyl)-N-ethyl-2-methylprop-2-enamide
CID 23534003
3-[acetyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-2-methylpropanoic acid
CID 82323209
2-[1-adamantyl(hydroxy)amino]acetic acid
CID 87257505
N,N-bis(2-methylpropyl)adamantane-1-carboxamide
CID 5210533
3-[4-(dimethylamino)-N-(2-methylprop-2-enyl)anilino]-2-methylpropanoic acid
CID 82319683
3-[4-fluoro-N-(2-methylprop-2-enyl)anilino]-2-methylpropanoic acid
CID 82319647
2-[[2-(1-adamantyl)acetyl]-methylamino]acetic acid
CID 43169963
3-[4-chloro-N-(2-methylprop-2-enyl)anilino]-2-methylpropanoic acid
CID 82319693
(2R)-2-methyl-4-(3-methyl-3-bicyclo[3.3.1]nonanyl)butanoic acid
CID 90148363
3-[carboxymethyl(cyclohexanecarbonyl)amino]-2-methylpropanoic acid
CID 82324207

Frequently Asked Questions

What is the IUPAC name of 3-[1-adamantyl(2-methylprop-2-enyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[1-adamantyl(2-methylprop-2-enyl)amino]-2-methylpropanoic acid (CID 82329838) is 3-[1-adamantyl(2-methylprop-2-enyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[1-adamantyl(2-methylprop-2-enyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[1-adamantyl(2-methylprop-2-enyl)amino]-2-methylpropanoic acid is C=C(C)CN(CC(C)C(=O)O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-[1-adamantyl(2-methylprop-2-enyl)amino]-2-methylpropanoic acid?
The InChIKey is UWTFDUPRFSAKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-12(2)10-19(11-13(3)17(20)21)18-7-14-4-15(8-18)6-16(5-14)9-18/h13-16H,1,4-11H2,2-3H3,(H,20,21).
What are the key properties of 3-[1-adamantyl(2-methylprop-2-enyl)amino]-2-methylpropanoic acid?
3-[1-adamantyl(2-methylprop-2-enyl)amino]-2-methylpropanoic acid has a molecular weight of 291.44 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-adamantyl(2-methylprop-2-enyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 82329838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).