2-(3,5-dimethyl-1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

C19H31NO4 — CID 23596412

IUPAC2-(3,5-dimethyl-1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCC12CC3CC(C)(C1)CC(C(NC(=O)OC(C)(C)C)C(=O)O)(C3)C2
InChIInChI=1S/C19H31NO4/c1-16(2,3)24-15(23)20-13(14(21)22)19-8-12-6-17(4,10-19)9-18(5,7-12)11-19/h12-13H,6-11H2,1-5H3,(H,20,23)(H,21,22)
InChIKeyXUAJZBNILFZKTJ-UHFFFAOYSA-N
MW337.46 g/mol
LogP3.96
Rot. Bonds3

About 2-(3,5-dimethyl-1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

2-(3,5-dimethyl-1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (PubChem CID 23596412) has the molecular formula C19H31NO4 and a molecular weight of 337.46 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.

Molecular Properties

Compound Name2-(3,5-dimethyl-1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
PubChem CID23596412
Molecular FormulaC19H31NO4
Molecular Weight337.46 g/mol
Exact Mass337.23
IUPAC Name2-(3,5-dimethyl-1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCC12CC3CC(C)(C1)CC(C(NC(=O)OC(C)(C)C)C(=O)O)(C3)C2
InChIInChI=1S/C19H31NO4/c1-16(2,3)24-15(23)20-13(14(21)22)19-8-12-6-17(4,10-19)9-18(5,7-12)11-19/h12-13H,6-11H2,1-5H3,(H,20,23)(H,21,22)
InChIKeyXUAJZBNILFZKTJ-UHFFFAOYSA-N
XLogP3.96
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(3R,5S)-3,5-dihydroxy-1-adamantyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 11450683
(2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 11738405
(2R)-2-(1-bicyclo[2.2.1]heptanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 124585575
bicyclo[1.1.1]pentane-1-carbaldehyde;2-(1-bicyclo[1.1.1]pentanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 160675288
(2S)-2-[(5S,7R)-3-hydroxy-1-adamantyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 11267340
2-cuban-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 154723642
(2R)-2-(1-methylcyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 67052824
methyl 2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 171922242
2-(3-ethyl-1-bicyclo[3.3.1]nonanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 123948272
1-[carboxy-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopropane-1-carboxylic acid
CID 19986920
2-(2-hydroxy-2-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 22250556
(2S)-2-amino-N-(cyanomethyl)-2-(3,5-dihydroxy-1-adamantyl)-N-methylacetamide;(2S)-2-(3,5-dihydroxy-1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methane
CID 158743934

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The IUPAC name of 2-(3,5-dimethyl-1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (CID 23596412) is 2-(3,5-dimethyl-1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.
What is the SMILES notation for 2-(3,5-dimethyl-1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The canonical SMILES for 2-(3,5-dimethyl-1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is CC12CC3CC(C)(C1)CC(C(NC(=O)OC(C)(C)C)C(=O)O)(C3)C2.
What is the InChIKey of 2-(3,5-dimethyl-1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The InChIKey is XUAJZBNILFZKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO4/c1-16(2,3)24-15(23)20-13(14(21)22)19-8-12-6-17(4,10-19)9-18(5,7-12)11-19/h12-13H,6-11H2,1-5H3,(H,20,23)(H,21,22).
What are the key properties of 2-(3,5-dimethyl-1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
2-(3,5-dimethyl-1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid has a molecular weight of 337.46 g/mol, XLogP of 3.96, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is sourced from PubChem (CID 23596412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).