tert-butyl (3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

C29H38N2O5 — CID 11961428

IUPACtert-butyl (3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C29H38N2O5/c1-6-35-27(33)24(17-16-21-12-8-7-9-13-21)30-20(2)26(32)31-19-23-15-11-10-14-22(23)18-25(31)28(34)36-29(3,4)5/h7-15,20,24-25,30H,6,16-19H2,1-5H3/t20-,24-,25-/m0/s1
InChIKeyNOYPCDIUNQVJLZ-OPXMRZJTSA-N
MW494.63 g/mol
LogP3.82
Rot. Bonds9

About tert-butyl (3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

tert-butyl (3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 11961428) has the molecular formula C29H38N2O5 and a molecular weight of 494.63 g/mol. Its IUPAC name is tert-butyl (3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID11961428
Molecular FormulaC29H38N2O5
Molecular Weight494.63 g/mol
Exact Mass494.28
IUPAC Nametert-butyl (3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C29H38N2O5/c1-6-35-27(33)24(17-16-21-12-8-7-9-13-21)30-20(2)26(32)31-19-23-15-11-10-14-22(23)18-25(31)28(34)36-29(3,4)5/h7-15,20,24-25,30H,6,16-19H2,1-5H3/t20-,24-,25-/m0/s1
InChIKeyNOYPCDIUNQVJLZ-OPXMRZJTSA-N
XLogP3.82
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.63
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of tert-butyl (3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 11961428) is tert-butyl (3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for tert-butyl (3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for tert-butyl (3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is NOYPCDIUNQVJLZ-OPXMRZJTSA-N. The full InChI is InChI=1S/C29H38N2O5/c1-6-35-27(33)24(17-16-21-12-8-7-9-13-21)30-20(2)26(32)31-19-23-15-11-10-14-22(23)18-25(31)28(34)36-29(3,4)5/h7-15,20,24-25,30H,6,16-19H2,1-5H3/t20-,24-,25-/m0/s1.
What are the key properties of tert-butyl (3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
tert-butyl (3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 494.63 g/mol, XLogP of 3.82, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 11961428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).