2-(2-hydroxy-2-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

C17H27NO5 — CID 22250556

IUPAC2-(2-hydroxy-2-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCC(C)(C)OC(=O)NC(C(=O)O)C1(O)C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H27NO5/c1-16(2,3)23-15(21)18-13(14(19)20)17(22)11-5-9-4-10(7-11)8-12(17)6-9/h9-13,22H,4-8H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyAOCGWALAHSHXGD-UHFFFAOYSA-N
MW325.41 g/mol
LogP2.15
Rot. Bonds3

About 2-(2-hydroxy-2-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

2-(2-hydroxy-2-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (PubChem CID 22250556) has the molecular formula C17H27NO5 and a molecular weight of 325.41 g/mol. Its IUPAC name is 2-(2-hydroxy-2-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.

Molecular Properties

Compound Name2-(2-hydroxy-2-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
PubChem CID22250556
Molecular FormulaC17H27NO5
Molecular Weight325.41 g/mol
Exact Mass325.19
IUPAC Name2-(2-hydroxy-2-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCC(C)(C)OC(=O)NC(C(=O)O)C1(O)C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H27NO5/c1-16(2,3)23-15(21)18-13(14(19)20)17(22)11-5-9-4-10(7-11)8-12(17)6-9/h9-13,22H,4-8H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyAOCGWALAHSHXGD-UHFFFAOYSA-N
XLogP2.15
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 11738405
(2S)-2-[(5S,7R)-3-hydroxy-1-adamantyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 11267340
methyl 2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 171922242
1-[carboxy-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopropane-1-carboxylic acid
CID 19986920
(2R)-2-(1-bicyclo[2.2.1]heptanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 124585575
(2S)-2-[(3R,5S)-3,5-dihydroxy-1-adamantyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 11450683
(2R)-2-(1-methylcyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 67052824
2-cuban-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 154723642
bicyclo[1.1.1]pentane-1-carbaldehyde;2-(1-bicyclo[1.1.1]pentanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 160675288
2-(3,5-dimethyl-1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 23596412
2-(3-ethyl-1-bicyclo[3.3.1]nonanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 123948272
2-[1-(1-fluoroethenyl)cyclopentyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 88980683

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-2-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The IUPAC name of 2-(2-hydroxy-2-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (CID 22250556) is 2-(2-hydroxy-2-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.
What is the SMILES notation for 2-(2-hydroxy-2-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The canonical SMILES for 2-(2-hydroxy-2-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is CC(C)(C)OC(=O)NC(C(=O)O)C1(O)C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-(2-hydroxy-2-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The InChIKey is AOCGWALAHSHXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO5/c1-16(2,3)23-15(21)18-13(14(19)20)17(22)11-5-9-4-10(7-11)8-12(17)6-9/h9-13,22H,4-8H2,1-3H3,(H,18,21)(H,19,20).
What are the key properties of 2-(2-hydroxy-2-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
2-(2-hydroxy-2-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid has a molecular weight of 325.41 g/mol, XLogP of 2.15, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-2-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is sourced from PubChem (CID 22250556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).