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

C22H32N2O4 — CID 73355742

IUPACtert-butyl (2S)-2-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-methylamino]-3-methylbutanoate
SMILESCC(C)[C@@H](C(=O)OC(C)(C)C)N(C)[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O
InChIInChI=1S/C22H32N2O4/c1-13(2)17(20(26)28-21(3,4)5)24(8)18-15-11-14(12-23)9-10-16(15)27-22(6,7)19(18)25/h9-11,13,17-19,25H,1-8H3/t17-,18+,19-/m0/s1
InChIKeyIJRNJILITQTTQC-OTWHNJEPSA-N
MW388.51 g/mol
LogP3.43
Rot. Bonds4

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

tert-butyl (2S)-2-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-methylamino]-3-methylbutanoate (PubChem CID 73355742) has the molecular formula C22H32N2O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-methylamino]-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-methylamino]-3-methylbutanoate
PubChem CID73355742
Molecular FormulaC22H32N2O4
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC Nametert-butyl (2S)-2-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-methylamino]-3-methylbutanoate
SMILESCC(C)[C@@H](C(=O)OC(C)(C)C)N(C)[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O
InChIInChI=1S/C22H32N2O4/c1-13(2)17(20(26)28-21(3,4)5)24(8)18-15-11-14(12-23)9-10-16(15)27-22(6,7)19(18)25/h9-11,13,17-19,25H,1-8H3/t17-,18+,19-/m0/s1
InChIKeyIJRNJILITQTTQC-OTWHNJEPSA-N
XLogP3.43
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.43
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-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-methylamino]-3-methylbutanoate?
The IUPAC name of tert-butyl (2S)-2-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-methylamino]-3-methylbutanoate (CID 73355742) is tert-butyl (2S)-2-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-methylamino]-3-methylbutanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-methylamino]-3-methylbutanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-methylamino]-3-methylbutanoate is CC(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-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-methylamino]-3-methylbutanoate?
The InChIKey is IJRNJILITQTTQC-OTWHNJEPSA-N. The full InChI is InChI=1S/C22H32N2O4/c1-13(2)17(20(26)28-21(3,4)5)24(8)18-15-11-14(12-23)9-10-16(15)27-22(6,7)19(18)25/h9-11,13,17-19,25H,1-8H3/t17-,18+,19-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-methylamino]-3-methylbutanoate?
tert-butyl (2S)-2-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-methylamino]-3-methylbutanoate has a molecular weight of 388.51 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-methylamino]-3-methylbutanoate is sourced from PubChem (CID 73355742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).