(2S)-2-acetamido-2-(1-adamantyl)acetic acid

C14H21NO3 — CID 11253749

IUPAC(2S)-2-acetamido-2-(1-adamantyl)acetic acid
SMILESCC(=O)N[C@H](C(=O)O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H21NO3/c1-8(16)15-12(13(17)18)14-5-9-2-10(6-14)4-11(3-9)7-14/h9-12H,2-7H2,1H3,(H,15,16)(H,17,18)/t9?,10?,11?,12-,14?/m1/s1
InChIKeyGDZPIEYBIPJBMP-KIPDHUPVSA-N
MW251.33 g/mol
LogP1.79
Rot. Bonds3

About (2S)-2-acetamido-2-(1-adamantyl)acetic acid

(2S)-2-acetamido-2-(1-adamantyl)acetic acid (PubChem CID 11253749) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is (2S)-2-acetamido-2-(1-adamantyl)acetic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-2-(1-adamantyl)acetic acid
PubChem CID11253749
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name(2S)-2-acetamido-2-(1-adamantyl)acetic acid
SMILESCC(=O)N[C@H](C(=O)O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H21NO3/c1-8(16)15-12(13(17)18)14-5-9-2-10(6-14)4-11(3-9)7-14/h9-12H,2-7H2,1H3,(H,15,16)(H,17,18)/t9?,10?,11?,12-,14?/m1/s1
InChIKeyGDZPIEYBIPJBMP-KIPDHUPVSA-N
XLogP1.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1-adamantyl)-2-(methylamino)acetic acid
CID 11229817
(2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 11738405
2-(1-adamantyl)-2-benzamidoacetic acid
CID 2835966
(2R)-2-(1-adamantyl)-2-[(2,2-diphenylacetyl)amino]acetic acid
CID 7090694
2-(1-adamantyl)-2-[(4-fluorobenzoyl)amino]acetic acid
CID 2834333
(2S)-2-(1-adamantyl)-2-(thiophene-2-carbonylamino)acetic acid
CID 7065356
2-(1-bicyclo[1.1.1]pentanyl)-2-[(2,2,2-trifluoroacetyl)amino]acetic acid
CID 167481342
(2S)-2-(1-adamantyl)-2-[(2-fluorobenzoyl)amino]acetic acid
CID 7123972
2-[1-(1-adamantyl)ethylcarbamoylamino]propanoic acid
CID 61182192
2-(1-adamantyl)propanedioic acid;methane
CID 158035094
2-[1-(1-adamantyl)ethylamino]propanoic acid
CID 54959577
2-(1-adamantyl)-2-bromoacetic acid
CID 2769715

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-2-(1-adamantyl)acetic acid?
The IUPAC name of (2S)-2-acetamido-2-(1-adamantyl)acetic acid (CID 11253749) is (2S)-2-acetamido-2-(1-adamantyl)acetic acid.
What is the SMILES notation for (2S)-2-acetamido-2-(1-adamantyl)acetic acid?
The canonical SMILES for (2S)-2-acetamido-2-(1-adamantyl)acetic acid is CC(=O)N[C@H](C(=O)O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (2S)-2-acetamido-2-(1-adamantyl)acetic acid?
The InChIKey is GDZPIEYBIPJBMP-KIPDHUPVSA-N. The full InChI is InChI=1S/C14H21NO3/c1-8(16)15-12(13(17)18)14-5-9-2-10(6-14)4-11(3-9)7-14/h9-12H,2-7H2,1H3,(H,15,16)(H,17,18)/t9?,10?,11?,12-,14?/m1/s1.
What are the key properties of (2S)-2-acetamido-2-(1-adamantyl)acetic acid?
(2S)-2-acetamido-2-(1-adamantyl)acetic acid has a molecular weight of 251.33 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-2-(1-adamantyl)acetic acid is sourced from PubChem (CID 11253749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).