(2S)-2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbutanedioic acid

C16H23NO5S — CID 2374957

IUPAC(2S)-2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbutanedioic acid
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)/t9?,10?,11?,12-,16?/m0/s1
InChIKeySFILBOFYNKWDFV-UHUJKFBGSA-N
MW341.43 g/mol
LogP1.73
Rot. Bonds7

About (2S)-2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbutanedioic acid

(2S)-2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbutanedioic acid (PubChem CID 2374957) has the molecular formula C16H23NO5S and a molecular weight of 341.43 g/mol. Its IUPAC name is (2S)-2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbutanedioic acid.

Molecular Properties

Compound Name(2S)-2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbutanedioic acid
PubChem CID2374957
Molecular FormulaC16H23NO5S
Molecular Weight341.43 g/mol
Exact Mass341.13
IUPAC Name(2S)-2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbutanedioic acid
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)/t9?,10?,11?,12-,16?/m0/s1
InChIKeySFILBOFYNKWDFV-UHUJKFBGSA-N
XLogP1.73
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(1-Adamantylamino)-2-oxoethyl]sulfanylpropanoic acid
CID 3265626
2-[2-(1-Adamantylamino)-2-oxoethyl]sulfanylbutanedioic acid
CID 4399806
(2S)-2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbutanedioate
CID 2374956
(2R)-2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbutanedioate
CID 2374958
(2R)-2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbutanedioic acid
CID 2374959
(2S)-2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylpropanoic acid
CID 7673601
(2R)-2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylpropanoic acid
CID 7673603
2-[2-(1-Adamantylamino)-2-oxoethyl]sulfanylacetic acid
CID 112682873

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbutanedioic acid?
The IUPAC name of (2S)-2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbutanedioic acid (CID 2374957) is (2S)-2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbutanedioic acid.
What is the SMILES notation for (2S)-2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbutanedioic acid?
The canonical SMILES for (2S)-2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbutanedioic acid is O=C(O)C[C@H](SCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)O.
What is the InChIKey of (2S)-2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbutanedioic acid?
The InChIKey is SFILBOFYNKWDFV-UHUJKFBGSA-N. 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)/t9?,10?,11?,12-,16?/m0/s1.
What are the key properties of (2S)-2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbutanedioic acid?
(2S)-2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbutanedioic acid has a molecular weight of 341.43 g/mol, XLogP of 1.73, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbutanedioic acid is sourced from PubChem (CID 2374957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).