(2R)-2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylpropanoate

C15H22NO3S- — CID 7673602

IUPAC(2R)-2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylpropanoate
SMILESC[C@@H](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)/p-1/t9-,10?,11?,12?,15?/m1/s1
InChIKeyNHFDIQULGGVZHH-XBVVOLJWSA-M
MW296.41 g/mol
LogP0.94
Rot. Bonds5

About (2R)-2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylpropanoate

(2R)-2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylpropanoate (PubChem CID 7673602) has the molecular formula C15H22NO3S- and a molecular weight of 296.41 g/mol. Its IUPAC name is (2R)-2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylpropanoate.

Molecular Properties

Compound Name(2R)-2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylpropanoate
PubChem CID7673602
Molecular FormulaC15H22NO3S-
Molecular Weight296.41 g/mol
Exact Mass296.13
IUPAC Name(2R)-2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylpropanoate
SMILESC[C@@H](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)/p-1/t9-,10?,11?,12?,15?/m1/s1
InChIKeyNHFDIQULGGVZHH-XBVVOLJWSA-M
XLogP0.94
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(1-Adamantylamino)-2-oxoethyl]sulfanylpropanoic acid
CID 3265626
Acetamide, 2-mercapto-N-(1-adamantyl)-
CID 584968
N-(1-adamantyl)-2-butylsulfanylacetamide
CID 3354791
[2-(1-Adamantylamino)-2-oxoethyl]-dimethylsulfanium
CID 23535009
S-[3-(1-adamantylamino)-3-oxopropyl] ethanethioate
CID 54507395
N-(1-adamantyl)-3-sulfanylpropanamide
CID 56996748
N-[3,5-bis(3-propylsulfanylpropanoylamino)-1-adamantyl]-3-propylsulfanylpropanamide
CID 176584947
N-[3,5-bis[(2-ethylsulfanylacetyl)amino]-1-adamantyl]-2-ethylsulfanylacetamide
CID 176584956
(2S)-2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbutanedioate
CID 2374956
(2R)-2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbutanedioate
CID 2374958
N-(1-adamantyl)-3-[3-(1-adamantylamino)-3-oxopropyl]sulfanylpropanamide
CID 2933161
2-[(2-Aminoethyl)thio]-N-tricyclo[3.3.1.13,7]dec-1-ylacetamide
CID 4265883

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylpropanoate?
The IUPAC name of (2R)-2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylpropanoate (CID 7673602) is (2R)-2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylpropanoate.
What is the SMILES notation for (2R)-2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylpropanoate?
The canonical SMILES for (2R)-2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylpropanoate is C[C@@H](SCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)[O-].
What is the InChIKey of (2R)-2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylpropanoate?
The InChIKey is NHFDIQULGGVZHH-XBVVOLJWSA-M. 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)/p-1/t9-,10?,11?,12?,15?/m1/s1.
What are the key properties of (2R)-2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylpropanoate?
(2R)-2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylpropanoate has a molecular weight of 296.41 g/mol, XLogP of 0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylpropanoate is sourced from PubChem (CID 7673602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).