tert-butyl (3S)-6-[[amino-[4-(3-benzhydryloxy-2-hydroxy-3-oxopropoxy)phenyl]methylidene]amino]-3-methylnonanoate

C37H48N2O6 — CID 166953414

IUPACtert-butyl (3S)-6-[[amino-[4-(3-benzhydryloxy-2-hydroxy-3-oxopropoxy)phenyl]methylidene]amino]-3-methylnonanoate
SMILESCCCC(CC[C@H](C)CC(=O)OC(C)(C)C)/N=C(\N)c1ccc(OCC(O)C(=O)OC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C37H48N2O6/c1-6-13-30(21-18-26(2)24-33(41)45-37(3,4)5)39-35(38)29-19-22-31(23-20-29)43-25-32(40)36(42)44-34(27-14-9-7-10-15-27)28-16-11-8-12-17-28/h7-12,14-17,19-20,22-23,26,30,32,34,40H,6,13,18,21,24-25H2,1-5H3,(H2,38,39)/t26-,30?,32?/m0/s1
InChIKeyCITUQYNXFNAEQV-QIVRWPNGSA-N
MW616.80 g/mol
LogP6.78
Rot. Bonds16

About tert-butyl (3S)-6-[[amino-[4-(3-benzhydryloxy-2-hydroxy-3-oxopropoxy)phenyl]methylidene]amino]-3-methylnonanoate

tert-butyl (3S)-6-[[amino-[4-(3-benzhydryloxy-2-hydroxy-3-oxopropoxy)phenyl]methylidene]amino]-3-methylnonanoate (PubChem CID 166953414) has the molecular formula C37H48N2O6 and a molecular weight of 616.80 g/mol. Its IUPAC name is tert-butyl (3S)-6-[[amino-[4-(3-benzhydryloxy-2-hydroxy-3-oxopropoxy)phenyl]methylidene]amino]-3-methylnonanoate.

Molecular Properties

Compound Nametert-butyl (3S)-6-[[amino-[4-(3-benzhydryloxy-2-hydroxy-3-oxopropoxy)phenyl]methylidene]amino]-3-methylnonanoate
PubChem CID166953414
Molecular FormulaC37H48N2O6
Molecular Weight616.80 g/mol
Exact Mass616.35
IUPAC Nametert-butyl (3S)-6-[[amino-[4-(3-benzhydryloxy-2-hydroxy-3-oxopropoxy)phenyl]methylidene]amino]-3-methylnonanoate
SMILESCCCC(CC[C@H](C)CC(=O)OC(C)(C)C)/N=C(\N)c1ccc(OCC(O)C(=O)OC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C37H48N2O6/c1-6-13-30(21-18-26(2)24-33(41)45-37(3,4)5)39-35(38)29-19-22-31(23-20-29)43-25-32(40)36(42)44-34(27-14-9-7-10-15-27)28-16-11-8-12-17-28/h7-12,14-17,19-20,22-23,26,30,32,34,40H,6,13,18,21,24-25H2,1-5H3,(H2,38,39)/t26-,30?,32?/m0/s1
InChIKeyCITUQYNXFNAEQV-QIVRWPNGSA-N
XLogP6.78
TPSA120.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.80
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-6-[[amino-[4-(3-benzhydryloxy-2-hydroxy-3-oxopropoxy)phenyl]methylidene]amino]-3-methylnonanoate?
The IUPAC name of tert-butyl (3S)-6-[[amino-[4-(3-benzhydryloxy-2-hydroxy-3-oxopropoxy)phenyl]methylidene]amino]-3-methylnonanoate (CID 166953414) is tert-butyl (3S)-6-[[amino-[4-(3-benzhydryloxy-2-hydroxy-3-oxopropoxy)phenyl]methylidene]amino]-3-methylnonanoate.
What is the SMILES notation for tert-butyl (3S)-6-[[amino-[4-(3-benzhydryloxy-2-hydroxy-3-oxopropoxy)phenyl]methylidene]amino]-3-methylnonanoate?
The canonical SMILES for tert-butyl (3S)-6-[[amino-[4-(3-benzhydryloxy-2-hydroxy-3-oxopropoxy)phenyl]methylidene]amino]-3-methylnonanoate is CCCC(CC[C@H](C)CC(=O)OC(C)(C)C)/N=C(\N)c1ccc(OCC(O)C(=O)OC(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of tert-butyl (3S)-6-[[amino-[4-(3-benzhydryloxy-2-hydroxy-3-oxopropoxy)phenyl]methylidene]amino]-3-methylnonanoate?
The InChIKey is CITUQYNXFNAEQV-QIVRWPNGSA-N. The full InChI is InChI=1S/C37H48N2O6/c1-6-13-30(21-18-26(2)24-33(41)45-37(3,4)5)39-35(38)29-19-22-31(23-20-29)43-25-32(40)36(42)44-34(27-14-9-7-10-15-27)28-16-11-8-12-17-28/h7-12,14-17,19-20,22-23,26,30,32,34,40H,6,13,18,21,24-25H2,1-5H3,(H2,38,39)/t26-,30?,32?/m0/s1.
What are the key properties of tert-butyl (3S)-6-[[amino-[4-(3-benzhydryloxy-2-hydroxy-3-oxopropoxy)phenyl]methylidene]amino]-3-methylnonanoate?
tert-butyl (3S)-6-[[amino-[4-(3-benzhydryloxy-2-hydroxy-3-oxopropoxy)phenyl]methylidene]amino]-3-methylnonanoate has a molecular weight of 616.80 g/mol, XLogP of 6.78, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-6-[[amino-[4-(3-benzhydryloxy-2-hydroxy-3-oxopropoxy)phenyl]methylidene]amino]-3-methylnonanoate is sourced from PubChem (CID 166953414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).