2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylacetic acid

C14H21NO3S — CID 112682873

IUPAC2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H21NO3S/c16-12(7-19-8-13(17)18)15-14-4-9-1-10(5-14)3-11(2-9)6-14/h9-11H,1-8H2,(H,15,16)(H,17,18)
InChIKeyQNTBNOXDSVCOMC-UHFFFAOYSA-N
MW283.39 g/mol
LogP1.89
Rot. Bonds5

About 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylacetic acid

2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylacetic acid (PubChem CID 112682873) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylacetic acid
PubChem CID112682873
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H21NO3S/c16-12(7-19-8-13(17)18)15-14-4-9-1-10(5-14)3-11(2-9)6-14/h9-11H,1-8H2,(H,15,16)(H,17,18)
InChIKeyQNTBNOXDSVCOMC-UHFFFAOYSA-N
XLogP1.89
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylacetic acid (CID 112682873) is 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylacetic acid is O=C(O)CSCC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylacetic acid?
The InChIKey is QNTBNOXDSVCOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c16-12(7-19-8-13(17)18)15-14-4-9-1-10(5-14)3-11(2-9)6-14/h9-11H,1-8H2,(H,15,16)(H,17,18).
What are the key properties of 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylacetic acid?
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylacetic acid has a molecular weight of 283.39 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 112682873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).