4-[1-(1-adamantyl)ethylamino]-3-amino-4-oxobutanoic acid

C16H26N2O3 — CID 64896630

IUPAC4-[1-(1-adamantyl)ethylamino]-3-amino-4-oxobutanoic acid
SMILESCC(NC(=O)C(N)CC(=O)O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H26N2O3/c1-9(18-15(21)13(17)5-14(19)20)16-6-10-2-11(7-16)4-12(3-10)8-16/h9-13H,2-8,17H2,1H3,(H,18,21)(H,19,20)
InChIKeyMYDNOGPKZPWZJF-UHFFFAOYSA-N
MW294.39 g/mol
LogP1.51
Rot. Bonds5

About 4-[1-(1-adamantyl)ethylamino]-3-amino-4-oxobutanoic acid

4-[1-(1-adamantyl)ethylamino]-3-amino-4-oxobutanoic acid (PubChem CID 64896630) has the molecular formula C16H26N2O3 and a molecular weight of 294.39 g/mol. Its IUPAC name is 4-[1-(1-adamantyl)ethylamino]-3-amino-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[1-(1-adamantyl)ethylamino]-3-amino-4-oxobutanoic acid
PubChem CID64896630
Molecular FormulaC16H26N2O3
Molecular Weight294.39 g/mol
Exact Mass294.19
IUPAC Name4-[1-(1-adamantyl)ethylamino]-3-amino-4-oxobutanoic acid
SMILESCC(NC(=O)C(N)CC(=O)O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H26N2O3/c1-9(18-15(21)13(17)5-14(19)20)16-6-10-2-11(7-16)4-12(3-10)8-16/h9-13H,2-8,17H2,1H3,(H,18,21)(H,19,20)
InChIKeyMYDNOGPKZPWZJF-UHFFFAOYSA-N
XLogP1.51
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(1-adamantyl)ethyl]-2-methoxypropanamide
CID 47300282
2-[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl]sulfanylacetic acid
CID 115569418
2-[1-(1-adamantyl)ethylcarbamoylamino]propanoic acid
CID 61182192
N-[(1R)-1-(1-adamantyl)ethyl]adamantane-1-carboxamide
CID 7065184
N-[1-(1-adamantyl)ethyl]-4-methylpentanamide
CID 112789585
2-(1-adamantyl)-N-[(1R)-1-(1-adamantyl)ethyl]acetamide
CID 7322047
N-[1-(1-adamantyl)ethyl]-2-(carbamoylamino)acetamide
CID 18168654
3-amino-4-(1-carboxypropan-2-ylamino)-4-oxobutanoic acid
CID 64895941
1-[1-(1-adamantyl)ethyl]-3-[(E)-3-methylbut-1-enyl]urea
CID 108910942
N-[(1S)-1-(1-adamantyl)ethyl]-2-cyclopentylsulfanylacetamide
CID 7395653
3-amino-4-[[(1R)-1-carboxyethyl]amino]-4-oxobutanoic acid
CID 22824551
3-amino-4-[[(1S)-1-cyclohexylethyl]amino]-4-oxobutanoic acid
CID 81386150

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1-adamantyl)ethylamino]-3-amino-4-oxobutanoic acid?
The IUPAC name of 4-[1-(1-adamantyl)ethylamino]-3-amino-4-oxobutanoic acid (CID 64896630) is 4-[1-(1-adamantyl)ethylamino]-3-amino-4-oxobutanoic acid.
What is the SMILES notation for 4-[1-(1-adamantyl)ethylamino]-3-amino-4-oxobutanoic acid?
The canonical SMILES for 4-[1-(1-adamantyl)ethylamino]-3-amino-4-oxobutanoic acid is CC(NC(=O)C(N)CC(=O)O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-[1-(1-adamantyl)ethylamino]-3-amino-4-oxobutanoic acid?
The InChIKey is MYDNOGPKZPWZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-9(18-15(21)13(17)5-14(19)20)16-6-10-2-11(7-16)4-12(3-10)8-16/h9-13H,2-8,17H2,1H3,(H,18,21)(H,19,20).
What are the key properties of 4-[1-(1-adamantyl)ethylamino]-3-amino-4-oxobutanoic acid?
4-[1-(1-adamantyl)ethylamino]-3-amino-4-oxobutanoic acid has a molecular weight of 294.39 g/mol, XLogP of 1.51, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1-adamantyl)ethylamino]-3-amino-4-oxobutanoic acid is sourced from PubChem (CID 64896630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).