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

C17H27NO6 — CID 11450683

IUPAC(2S)-2-[(3R,5S)-3,5-dihydroxy-1-adamantyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)O)C12CC3C[C@@](O)(C1)C[C@](O)(C3)C2
InChIInChI=1S/C17H27NO6/c1-14(2,3)24-13(21)18-11(12(19)20)15-4-10-5-16(22,7-15)9-17(23,6-10)8-15/h10-11,22-23H,4-9H2,1-3H3,(H,18,21)(H,19,20)/t10?,11-,15?,16-,17+/m1/s1
InChIKeyZNYYESJIBYSDAL-HBMIPKKFSA-N
MW341.40 g/mol
LogP1.41
Rot. Bonds3

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

(2S)-2-[(3R,5S)-3,5-dihydroxy-1-adamantyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (PubChem CID 11450683) has the molecular formula C17H27NO6 and a molecular weight of 341.40 g/mol. Its IUPAC name is (2S)-2-[(3R,5S)-3,5-dihydroxy-1-adamantyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.

Molecular Properties

Compound Name(2S)-2-[(3R,5S)-3,5-dihydroxy-1-adamantyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
PubChem CID11450683
Molecular FormulaC17H27NO6
Molecular Weight341.40 g/mol
Exact Mass341.18
IUPAC Name(2S)-2-[(3R,5S)-3,5-dihydroxy-1-adamantyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)O)C12CC3C[C@@](O)(C1)C[C@](O)(C3)C2
InChIInChI=1S/C17H27NO6/c1-14(2,3)24-13(21)18-11(12(19)20)15-4-10-5-16(22,7-15)9-17(23,6-10)8-15/h10-11,22-23H,4-9H2,1-3H3,(H,18,21)(H,19,20)/t10?,11-,15?,16-,17+/m1/s1
InChIKeyZNYYESJIBYSDAL-HBMIPKKFSA-N
XLogP1.41
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 51.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(3R,5S)-3,5-dihydroxy-1-adamantyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid with MolForge

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Related Compounds

(2S)-2-[(5S,7R)-3-hydroxy-1-adamantyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 11267340
2-(3,5-dimethyl-1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 23596412
(2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 11738405
(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
(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
tert-butyl N-[(1S)-2-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(3R,5S)-3,5-dihydroxy-1-adamantyl]-2-oxoethyl]carbamate
CID 169433797
2-(2-hydroxy-2-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 22250556
2-cuban-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 154723642
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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3R,5S)-3,5-dihydroxy-1-adamantyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The IUPAC name of (2S)-2-[(3R,5S)-3,5-dihydroxy-1-adamantyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (CID 11450683) is (2S)-2-[(3R,5S)-3,5-dihydroxy-1-adamantyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.
What is the SMILES notation for (2S)-2-[(3R,5S)-3,5-dihydroxy-1-adamantyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The canonical SMILES for (2S)-2-[(3R,5S)-3,5-dihydroxy-1-adamantyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is CC(C)(C)OC(=O)N[C@H](C(=O)O)C12CC3C[C@@](O)(C1)C[C@](O)(C3)C2.
What is the InChIKey of (2S)-2-[(3R,5S)-3,5-dihydroxy-1-adamantyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The InChIKey is ZNYYESJIBYSDAL-HBMIPKKFSA-N. The full InChI is InChI=1S/C17H27NO6/c1-14(2,3)24-13(21)18-11(12(19)20)15-4-10-5-16(22,7-15)9-17(23,6-10)8-15/h10-11,22-23H,4-9H2,1-3H3,(H,18,21)(H,19,20)/t10?,11-,15?,16-,17+/m1/s1.
What are the key properties of (2S)-2-[(3R,5S)-3,5-dihydroxy-1-adamantyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
(2S)-2-[(3R,5S)-3,5-dihydroxy-1-adamantyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid has a molecular weight of 341.40 g/mol, XLogP of 1.41, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3R,5S)-3,5-dihydroxy-1-adamantyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is sourced from PubChem (CID 11450683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).