tert-butyl (2S)-2-[[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-methylamino]propanoate

C20H28N2O4 — CID 73357253

IUPACtert-butyl (2S)-2-[[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-methylamino]propanoate
SMILESC[C@@H](C(=O)OC(C)(C)C)N(C)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O
InChIInChI=1S/C20H28N2O4/c1-12(18(24)26-19(2,3)4)22(7)16-14-10-13(11-21)8-9-15(14)25-20(5,6)17(16)23/h8-10,12,16-17,23H,1-7H3/t12-,16-,17+/m0/s1
InChIKeyPABNSZZPMRVNJZ-AFAVFJNCSA-N
MW360.45 g/mol
LogP2.79
Rot. Bonds3

About tert-butyl (2S)-2-[[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-methylamino]propanoate

tert-butyl (2S)-2-[[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-methylamino]propanoate (PubChem CID 73357253) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-methylamino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-methylamino]propanoate
PubChem CID73357253
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Nametert-butyl (2S)-2-[[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-methylamino]propanoate
SMILESC[C@@H](C(=O)OC(C)(C)C)N(C)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O
InChIInChI=1S/C20H28N2O4/c1-12(18(24)26-19(2,3)4)22(7)16-14-10-13(11-21)8-9-15(14)25-20(5,6)17(16)23/h8-10,12,16-17,23H,1-7H3/t12-,16-,17+/m0/s1
InChIKeyPABNSZZPMRVNJZ-AFAVFJNCSA-N
XLogP2.79
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-methylamino]propanoate?
The IUPAC name of tert-butyl (2S)-2-[[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-methylamino]propanoate (CID 73357253) is tert-butyl (2S)-2-[[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-methylamino]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-methylamino]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-methylamino]propanoate is C[C@@H](C(=O)OC(C)(C)C)N(C)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O.
What is the InChIKey of tert-butyl (2S)-2-[[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-methylamino]propanoate?
The InChIKey is PABNSZZPMRVNJZ-AFAVFJNCSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-12(18(24)26-19(2,3)4)22(7)16-14-10-13(11-21)8-9-15(14)25-20(5,6)17(16)23/h8-10,12,16-17,23H,1-7H3/t12-,16-,17+/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-methylamino]propanoate?
tert-butyl (2S)-2-[[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-methylamino]propanoate has a molecular weight of 360.45 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-methylamino]propanoate is sourced from PubChem (CID 73357253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).