2-[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl]sulfanylacetic acid

C16H25NO3S — CID 115569418

IUPAC2-[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl]sulfanylacetic acid
SMILESCC(NC(=O)CSCC(=O)O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H25NO3S/c1-10(17-14(18)8-21-9-15(19)20)16-5-11-2-12(6-16)4-13(3-11)7-16/h10-13H,2-9H2,1H3,(H,17,18)(H,19,20)
InChIKeyHTWJGAXCTWENRB-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.53
Rot. Bonds6

About 2-[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl]sulfanylacetic acid

2-[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 115569418) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is 2-[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl]sulfanylacetic acid
PubChem CID115569418
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Name2-[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl]sulfanylacetic acid
SMILESCC(NC(=O)CSCC(=O)O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H25NO3S/c1-10(17-14(18)8-21-9-15(19)20)16-5-11-2-12(6-16)4-13(3-11)7-16/h10-13H,2-9H2,1H3,(H,17,18)(H,19,20)
InChIKeyHTWJGAXCTWENRB-UHFFFAOYSA-N
XLogP2.53
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-1-(1-adamantyl)ethyl]-2-cyclopentylsulfanylacetamide
CID 7395653
N-[1-(1-adamantyl)ethyl]-2-aminoacetamide;hydrochloride
CID 119263793
N-[1-(1-adamantyl)ethyl]-4-methylpentanamide
CID 112789585
2-(1-adamantyl)-N-[(1R)-1-(1-adamantyl)ethyl]acetamide
CID 7322047
N-[1-(1-adamantyl)ethyl]-3-bromopropanamide
CID 113385110
N-[(1R)-1-(1-adamantyl)ethyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 7929244
N-[1-(1-adamantyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 18166258
N-[(1S)-1-(1-adamantyl)ethyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 7929243
N-[1-(1-adamantyl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
CID 4991617
N-[1-(1-adamantyl)ethyl]-2-(carbamoylamino)acetamide
CID 18168654
4-[1-(1-adamantyl)ethylamino]-3-amino-4-oxobutanoic acid
CID 64896630
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium
CID 8771959

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl]sulfanylacetic acid (CID 115569418) is 2-[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl]sulfanylacetic acid is CC(NC(=O)CSCC(=O)O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is HTWJGAXCTWENRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-10(17-14(18)8-21-9-15(19)20)16-5-11-2-12(6-16)4-13(3-11)7-16/h10-13H,2-9H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 311.45 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 115569418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).