2-[(3-hydroxy-1-adamantyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

C17H27NO5 — CID 66832283

IUPAC2-[(3-hydroxy-1-adamantyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)O)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C17H27NO5/c1-15(2,3)23-14(21)18(9-13(19)20)16-5-11-4-12(6-16)8-17(22,7-11)10-16/h11-12,22H,4-10H2,1-3H3,(H,19,20)
InChIKeyGOXQVVSSDLNXOE-UHFFFAOYSA-N
MW325.41 g/mol
LogP2.39
Rot. Bonds3

About 2-[(3-hydroxy-1-adamantyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

2-[(3-hydroxy-1-adamantyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (PubChem CID 66832283) has the molecular formula C17H27NO5 and a molecular weight of 325.41 g/mol. Its IUPAC name is 2-[(3-hydroxy-1-adamantyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(3-hydroxy-1-adamantyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
PubChem CID66832283
Molecular FormulaC17H27NO5
Molecular Weight325.41 g/mol
Exact Mass325.19
IUPAC Name2-[(3-hydroxy-1-adamantyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)O)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C17H27NO5/c1-15(2,3)23-14(21)18(9-13(19)20)16-5-11-4-12(6-16)8-17(22,7-11)10-16/h11-12,22H,4-10H2,1-3H3,(H,19,20)
InChIKeyGOXQVVSSDLNXOE-UHFFFAOYSA-N
XLogP2.39
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxy-1-adamantyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The IUPAC name of 2-[(3-hydroxy-1-adamantyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (CID 66832283) is 2-[(3-hydroxy-1-adamantyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.
What is the SMILES notation for 2-[(3-hydroxy-1-adamantyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The canonical SMILES for 2-[(3-hydroxy-1-adamantyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is CC(C)(C)OC(=O)N(CC(=O)O)C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of 2-[(3-hydroxy-1-adamantyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The InChIKey is GOXQVVSSDLNXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO5/c1-15(2,3)23-14(21)18(9-13(19)20)16-5-11-4-12(6-16)8-17(22,7-11)10-16/h11-12,22H,4-10H2,1-3H3,(H,19,20).
What are the key properties of 2-[(3-hydroxy-1-adamantyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
2-[(3-hydroxy-1-adamantyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid has a molecular weight of 325.41 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxy-1-adamantyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is sourced from PubChem (CID 66832283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).