2-[1-(1-adamantyl)ethyl-(2-methylpropyl)amino]acetic acid

C18H31NO2 — CID 65065266

IUPAC2-[1-(1-adamantyl)ethyl-(2-methylpropyl)amino]acetic acid
SMILESCC(C)CN(CC(=O)O)C(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H31NO2/c1-12(2)10-19(11-17(20)21)13(3)18-7-14-4-15(8-18)6-16(5-14)9-18/h12-16H,4-11H2,1-3H3,(H,20,21)
InChIKeyHQKCIPNAGVLVCF-UHFFFAOYSA-N
MW293.45 g/mol
LogP3.63
Rot. Bonds6

About 2-[1-(1-adamantyl)ethyl-(2-methylpropyl)amino]acetic acid

2-[1-(1-adamantyl)ethyl-(2-methylpropyl)amino]acetic acid (PubChem CID 65065266) has the molecular formula C18H31NO2 and a molecular weight of 293.45 g/mol. Its IUPAC name is 2-[1-(1-adamantyl)ethyl-(2-methylpropyl)amino]acetic acid.

Molecular Properties

Compound Name2-[1-(1-adamantyl)ethyl-(2-methylpropyl)amino]acetic acid
PubChem CID65065266
Molecular FormulaC18H31NO2
Molecular Weight293.45 g/mol
Exact Mass293.24
IUPAC Name2-[1-(1-adamantyl)ethyl-(2-methylpropyl)amino]acetic acid
SMILESCC(C)CN(CC(=O)O)C(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H31NO2/c1-12(2)10-19(11-17(20)21)13(3)18-7-14-4-15(8-18)6-16(5-14)9-18/h12-16H,4-11H2,1-3H3,(H,20,21)
InChIKeyHQKCIPNAGVLVCF-UHFFFAOYSA-N
XLogP3.63
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[butan-2-yl(2-methylpropyl)amino]acetic acid
CID 60835163
2-[1-cyclopentylethyl(2-methylpropyl)amino]acetic acid
CID 65064339
2-[5-methylhexan-2-yl(2-methylpropyl)amino]acetic acid
CID 65063808
N,N-bis(2-methylpropyl)adamantane-1-carboxamide
CID 5210533
2-[1-adamantyl(hydroxy)amino]acetic acid
CID 87257505
N-[1-(1-adamantyl)ethyl]-4-methylpentanamide
CID 112789585
2-[[1-(methylamino)-1-oxopropan-2-yl]-(2-methylpropyl)amino]acetic acid
CID 63065911
2-[[2-(1-adamantyl)acetyl]-methylamino]acetic acid
CID 43169963
2-[(3,3-difluorocyclobutyl)methyl-propan-2-ylamino]acetic acid
CID 167948584
4-(1-adamantyl)-2-methylidenepentanoic acid
CID 66657473
2-[(2,2-dimethylcyclopropyl)carbamoyl-(2-methylpropyl)amino]acetic acid
CID 55147833
4-[1-(1-adamantyl)ethylamino]-3-amino-4-oxobutanoic acid
CID 64896630

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-adamantyl)ethyl-(2-methylpropyl)amino]acetic acid?
The IUPAC name of 2-[1-(1-adamantyl)ethyl-(2-methylpropyl)amino]acetic acid (CID 65065266) is 2-[1-(1-adamantyl)ethyl-(2-methylpropyl)amino]acetic acid.
What is the SMILES notation for 2-[1-(1-adamantyl)ethyl-(2-methylpropyl)amino]acetic acid?
The canonical SMILES for 2-[1-(1-adamantyl)ethyl-(2-methylpropyl)amino]acetic acid is CC(C)CN(CC(=O)O)C(C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[1-(1-adamantyl)ethyl-(2-methylpropyl)amino]acetic acid?
The InChIKey is HQKCIPNAGVLVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO2/c1-12(2)10-19(11-17(20)21)13(3)18-7-14-4-15(8-18)6-16(5-14)9-18/h12-16H,4-11H2,1-3H3,(H,20,21).
What are the key properties of 2-[1-(1-adamantyl)ethyl-(2-methylpropyl)amino]acetic acid?
2-[1-(1-adamantyl)ethyl-(2-methylpropyl)amino]acetic acid has a molecular weight of 293.45 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-adamantyl)ethyl-(2-methylpropyl)amino]acetic acid is sourced from PubChem (CID 65065266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).