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

C15H23NO3S — CID 3265626

IUPAC2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylpropanoic acid
SMILESCC(SCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)O
InChIInChI=1S/C15H23NO3S/c1-9(14(18)19)20-8-13(17)16-15-5-10-2-11(6-15)4-12(3-10)7-15/h9-12H,2-8H2,1H3,(H,16,17)(H,18,19)
InChIKeyNHFDIQULGGVZHH-UHFFFAOYSA-N
MW297.42 g/mol
LogP2.28
Rot. Bonds5

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

2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 3265626) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylpropanoic acid
PubChem CID3265626
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Name2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylpropanoic acid
SMILESCC(SCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)O
InChIInChI=1S/C15H23NO3S/c1-9(14(18)19)20-8-13(17)16-15-5-10-2-11(6-15)4-12(3-10)7-15/h9-12H,2-8H2,1H3,(H,16,17)(H,18,19)
InChIKeyNHFDIQULGGVZHH-UHFFFAOYSA-N
XLogP2.28
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.28
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]sulfanylpropanoic acid?
The IUPAC name of 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylpropanoic acid (CID 3265626) is 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylpropanoic acid is CC(SCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)O.
What is the InChIKey of 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is NHFDIQULGGVZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-9(14(18)19)20-8-13(17)16-15-5-10-2-11(6-15)4-12(3-10)7-15/h9-12H,2-8H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylpropanoic acid?
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 297.42 g/mol, XLogP of 2.28, 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]sulfanylpropanoic acid is sourced from PubChem (CID 3265626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).