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

C16H21NO5S-2 — CID 2374958

IUPAC(2R)-2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbutanedioate
SMILESO=C([O-])C[C@@H](SCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)[O-]
InChIInChI=1S/C16H23NO5S/c18-13(8-23-12(15(21)22)4-14(19)20)17-16-5-9-1-10(6-16)3-11(2-9)7-16/h9-12H,1-8H2,(H,17,18)(H,19,20)(H,21,22)/p-2/t9?,10?,11?,12-,16?/m1/s1
InChIKeySFILBOFYNKWDFV-IETLTJBPSA-L
MW339.41 g/mol
LogP-0.94
Rot. Bonds7

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

(2R)-2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbutanedioate (PubChem CID 2374958) has the molecular formula C16H21NO5S-2 and a molecular weight of 339.41 g/mol. Its IUPAC name is (2R)-2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbutanedioate.

Molecular Properties

Compound Name(2R)-2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbutanedioate
PubChem CID2374958
Molecular FormulaC16H21NO5S-2
Molecular Weight339.41 g/mol
Exact Mass339.12
IUPAC Name(2R)-2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbutanedioate
SMILESO=C([O-])C[C@@H](SCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)[O-]
InChIInChI=1S/C16H23NO5S/c18-13(8-23-12(15(21)22)4-14(19)20)17-16-5-9-1-10(6-16)3-11(2-9)7-16/h9-12H,1-8H2,(H,17,18)(H,19,20)(H,21,22)/p-2/t9?,10?,11?,12-,16?/m1/s1
InChIKeySFILBOFYNKWDFV-IETLTJBPSA-L
XLogP-0.94
TPSA109.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 5-0.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(1-Adamantylamino)-2-oxoethyl]sulfanylbutanedioic acid
CID 4399806
S-[3-(1-adamantylamino)-3-oxopropyl] ethanethioate
CID 54507395
(2S)-2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbutanedioate
CID 2374956
(2S)-2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbutanedioic acid
CID 2374957
(2R)-2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbutanedioic acid
CID 2374959
(2S)-2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylpropanoate
CID 7673600
(2R)-2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylpropanoate
CID 7673602
N-(1-adamantyl)-2-(2-methylpropylsulfanyl)propanamide
CID 55315525
2-[2-(1-Adamantylamino)-2-oxoethyl]sulfanylacetic acid
CID 112682873
N-(1-adamantyl)-2-butylsulfanylpropanamide
CID 112781248

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbutanedioate?
The IUPAC name of (2R)-2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbutanedioate (CID 2374958) is (2R)-2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbutanedioate.
What is the SMILES notation for (2R)-2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbutanedioate?
The canonical SMILES for (2R)-2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbutanedioate is O=C([O-])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]sulfanylbutanedioate?
The InChIKey is SFILBOFYNKWDFV-IETLTJBPSA-L. The full InChI is InChI=1S/C16H23NO5S/c18-13(8-23-12(15(21)22)4-14(19)20)17-16-5-9-1-10(6-16)3-11(2-9)7-16/h9-12H,1-8H2,(H,17,18)(H,19,20)(H,21,22)/p-2/t9?,10?,11?,12-,16?/m1/s1.
What are the key properties of (2R)-2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbutanedioate?
(2R)-2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbutanedioate has a molecular weight of 339.41 g/mol, XLogP of -0.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbutanedioate is sourced from PubChem (CID 2374958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).