4-[1-adamantylmethyl(methyl)amino]-3-amino-4-oxobutanoic acid

C16H26N2O3 — CID 64894362

IUPAC4-[1-adamantylmethyl(methyl)amino]-3-amino-4-oxobutanoic acid
SMILESCN(CC12CC3CC(CC(C3)C1)C2)C(=O)C(N)CC(=O)O
InChIInChI=1S/C16H26N2O3/c1-18(15(21)13(17)5-14(19)20)9-16-6-10-2-11(7-16)4-12(3-10)8-16/h10-13H,2-9,17H2,1H3,(H,19,20)
InChIKeyKCKAFMKFFLPBET-UHFFFAOYSA-N
MW294.39 g/mol
LogP1.46
Rot. Bonds5

About 4-[1-adamantylmethyl(methyl)amino]-3-amino-4-oxobutanoic acid

4-[1-adamantylmethyl(methyl)amino]-3-amino-4-oxobutanoic acid (PubChem CID 64894362) has the molecular formula C16H26N2O3 and a molecular weight of 294.39 g/mol. Its IUPAC name is 4-[1-adamantylmethyl(methyl)amino]-3-amino-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[1-adamantylmethyl(methyl)amino]-3-amino-4-oxobutanoic acid
PubChem CID64894362
Molecular FormulaC16H26N2O3
Molecular Weight294.39 g/mol
Exact Mass294.19
IUPAC Name4-[1-adamantylmethyl(methyl)amino]-3-amino-4-oxobutanoic acid
SMILESCN(CC12CC3CC(CC(C3)C1)C2)C(=O)C(N)CC(=O)O
InChIInChI=1S/C16H26N2O3/c1-18(15(21)13(17)5-14(19)20)9-16-6-10-2-11(7-16)4-12(3-10)8-16/h10-13H,2-9,17H2,1H3,(H,19,20)
InChIKeyKCKAFMKFFLPBET-UHFFFAOYSA-N
XLogP1.46
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-adamantylmethyl(methyl)amino]-3-amino-4-oxobutanoic acid?
The IUPAC name of 4-[1-adamantylmethyl(methyl)amino]-3-amino-4-oxobutanoic acid (CID 64894362) is 4-[1-adamantylmethyl(methyl)amino]-3-amino-4-oxobutanoic acid.
What is the SMILES notation for 4-[1-adamantylmethyl(methyl)amino]-3-amino-4-oxobutanoic acid?
The canonical SMILES for 4-[1-adamantylmethyl(methyl)amino]-3-amino-4-oxobutanoic acid is CN(CC12CC3CC(CC(C3)C1)C2)C(=O)C(N)CC(=O)O.
What is the InChIKey of 4-[1-adamantylmethyl(methyl)amino]-3-amino-4-oxobutanoic acid?
The InChIKey is KCKAFMKFFLPBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-18(15(21)13(17)5-14(19)20)9-16-6-10-2-11(7-16)4-12(3-10)8-16/h10-13H,2-9,17H2,1H3,(H,19,20).
What are the key properties of 4-[1-adamantylmethyl(methyl)amino]-3-amino-4-oxobutanoic acid?
4-[1-adamantylmethyl(methyl)amino]-3-amino-4-oxobutanoic acid has a molecular weight of 294.39 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-adamantylmethyl(methyl)amino]-3-amino-4-oxobutanoic acid is sourced from PubChem (CID 64894362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).