2-(1-adamantyl)-2-(2,2-dimethylpropanoylamino)acetic acid

C17H27NO3 — CID 4269380

IUPAC2-(1-adamantyl)-2-(2,2-dimethylpropanoylamino)acetic acid
SMILESCC(C)(C)C(=O)NC(C(=O)O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H27NO3/c1-16(2,3)15(21)18-13(14(19)20)17-7-10-4-11(8-17)6-12(5-10)9-17/h10-13H,4-9H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyKUJBXORUNSDDKI-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.82
Rot. Bonds3

About 2-(1-adamantyl)-2-(2,2-dimethylpropanoylamino)acetic acid

2-(1-adamantyl)-2-(2,2-dimethylpropanoylamino)acetic acid (PubChem CID 4269380) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is 2-(1-adamantyl)-2-(2,2-dimethylpropanoylamino)acetic acid.

Molecular Properties

Compound Name2-(1-adamantyl)-2-(2,2-dimethylpropanoylamino)acetic acid
PubChem CID4269380
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name2-(1-adamantyl)-2-(2,2-dimethylpropanoylamino)acetic acid
SMILESCC(C)(C)C(=O)NC(C(=O)O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H27NO3/c1-16(2,3)15(21)18-13(14(19)20)17-7-10-4-11(8-17)6-12(5-10)9-17/h10-13H,4-9H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyKUJBXORUNSDDKI-UHFFFAOYSA-N
XLogP2.82
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-2-(2,2-dimethylpropanoylamino)acetic acid?
The IUPAC name of 2-(1-adamantyl)-2-(2,2-dimethylpropanoylamino)acetic acid (CID 4269380) is 2-(1-adamantyl)-2-(2,2-dimethylpropanoylamino)acetic acid.
What is the SMILES notation for 2-(1-adamantyl)-2-(2,2-dimethylpropanoylamino)acetic acid?
The canonical SMILES for 2-(1-adamantyl)-2-(2,2-dimethylpropanoylamino)acetic acid is CC(C)(C)C(=O)NC(C(=O)O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)-2-(2,2-dimethylpropanoylamino)acetic acid?
The InChIKey is KUJBXORUNSDDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-16(2,3)15(21)18-13(14(19)20)17-7-10-4-11(8-17)6-12(5-10)9-17/h10-13H,4-9H2,1-3H3,(H,18,21)(H,19,20).
What are the key properties of 2-(1-adamantyl)-2-(2,2-dimethylpropanoylamino)acetic acid?
2-(1-adamantyl)-2-(2,2-dimethylpropanoylamino)acetic acid has a molecular weight of 293.41 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-2-(2,2-dimethylpropanoylamino)acetic acid is sourced from PubChem (CID 4269380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).