(2R)-2-[2-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanylpropanoate

C14H22NO3S- — CID 7041198

IUPAC(2R)-2-[2-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanylpropanoate
SMILESCC(SCC(=O)N[C@H](C)[C@H]1C[C@@H]2CC[C@@H]1C2)C(=O)[O-]
InChIInChI=1S/C14H23NO3S/c1-8(12-6-10-3-4-11(12)5-10)15-13(16)7-19-9(2)14(17)18/h8-12H,3-7H2,1-2H3,(H,15,16)(H,17,18)/p-1/t8-,9?,10-,11-,12-/m1/s1
InChIKeyBPHXMMWGYIRNTF-XBINAETPSA-M
MW284.40 g/mol
LogP0.80
Rot. Bonds6

About (2R)-2-[2-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanylpropanoate

(2R)-2-[2-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanylpropanoate (PubChem CID 7041198) has the molecular formula C14H22NO3S- and a molecular weight of 284.40 g/mol. Its IUPAC name is (2R)-2-[2-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanylpropanoate.

Molecular Properties

Compound Name(2R)-2-[2-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanylpropanoate
PubChem CID7041198
Molecular FormulaC14H22NO3S-
Molecular Weight284.40 g/mol
Exact Mass284.13
IUPAC Name(2R)-2-[2-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanylpropanoate
SMILESCC(SCC(=O)N[C@H](C)[C@H]1C[C@@H]2CC[C@@H]1C2)C(=O)[O-]
InChIInChI=1S/C14H23NO3S/c1-8(12-6-10-3-4-11(12)5-10)15-13(16)7-19-9(2)14(17)18/h8-12H,3-7H2,1-2H3,(H,15,16)(H,17,18)/p-1/t8-,9?,10-,11-,12-/m1/s1
InChIKeyBPHXMMWGYIRNTF-XBINAETPSA-M
XLogP0.80
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanylpropanoate?
The IUPAC name of (2R)-2-[2-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanylpropanoate (CID 7041198) is (2R)-2-[2-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanylpropanoate.
What is the SMILES notation for (2R)-2-[2-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanylpropanoate?
The canonical SMILES for (2R)-2-[2-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanylpropanoate is CC(SCC(=O)N[C@H](C)[C@H]1C[C@@H]2CC[C@@H]1C2)C(=O)[O-].
What is the InChIKey of (2R)-2-[2-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanylpropanoate?
The InChIKey is BPHXMMWGYIRNTF-XBINAETPSA-M. The full InChI is InChI=1S/C14H23NO3S/c1-8(12-6-10-3-4-11(12)5-10)15-13(16)7-19-9(2)14(17)18/h8-12H,3-7H2,1-2H3,(H,15,16)(H,17,18)/p-1/t8-,9?,10-,11-,12-/m1/s1.
What are the key properties of (2R)-2-[2-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanylpropanoate?
(2R)-2-[2-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanylpropanoate has a molecular weight of 284.40 g/mol, XLogP of 0.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanylpropanoate is sourced from PubChem (CID 7041198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).