ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[[3-phenylmethoxy-5-(2-trimethylsilylethoxycarbonyl)phenyl]methyl]amino]butanedioate

C37H55NO9Si — CID 142579077

IUPACditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[[3-phenylmethoxy-5-(2-trimethylsilylethoxycarbonyl)phenyl]methyl]amino]butanedioate
SMILESCC(C)(C)OC(=O)C[C@@H](C(=O)OC(C)(C)C)N(Cc1cc(OCc2ccccc2)cc(C(=O)OCC[Si](C)(C)C)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C37H55NO9Si/c1-35(2,3)45-31(39)23-30(33(41)46-36(4,5)6)38(34(42)47-37(7,8)9)24-27-20-28(32(40)43-18-19-48(10,11)12)22-29(21-27)44-25-26-16-14-13-15-17-26/h13-17,20-22,30H,18-19,23-25H2,1-12H3/t30-/m0/s1
InChIKeyQMUIROPFLHCBIV-PMERELPUSA-N
MW685.93 g/mol
LogP7.94
Rot. Bonds13

About ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[[3-phenylmethoxy-5-(2-trimethylsilylethoxycarbonyl)phenyl]methyl]amino]butanedioate

ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[[3-phenylmethoxy-5-(2-trimethylsilylethoxycarbonyl)phenyl]methyl]amino]butanedioate (PubChem CID 142579077) has the molecular formula C37H55NO9Si and a molecular weight of 685.93 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[[3-phenylmethoxy-5-(2-trimethylsilylethoxycarbonyl)phenyl]methyl]amino]butanedioate.

Molecular Properties

Compound Nameditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[[3-phenylmethoxy-5-(2-trimethylsilylethoxycarbonyl)phenyl]methyl]amino]butanedioate
PubChem CID142579077
Molecular FormulaC37H55NO9Si
Molecular Weight685.93 g/mol
Exact Mass685.36
IUPAC Nameditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[[3-phenylmethoxy-5-(2-trimethylsilylethoxycarbonyl)phenyl]methyl]amino]butanedioate
SMILESCC(C)(C)OC(=O)C[C@@H](C(=O)OC(C)(C)C)N(Cc1cc(OCc2ccccc2)cc(C(=O)OCC[Si](C)(C)C)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C37H55NO9Si/c1-35(2,3)45-31(39)23-30(33(41)46-36(4,5)6)38(34(42)47-37(7,8)9)24-27-20-28(32(40)43-18-19-48(10,11)12)22-29(21-27)44-25-26-16-14-13-15-17-26/h13-17,20-22,30H,18-19,23-25H2,1-12H3/t30-/m0/s1
InChIKeyQMUIROPFLHCBIV-PMERELPUSA-N
XLogP7.94
TPSA117.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.93
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl 2-[(3-methoxycarbonyl-5-phenylmethoxyphenyl)methyl]butanedioate
CID 155093715
ditert-butyl (2S)-2-[[3-(2-trimethylsilylethoxycarbonyl)phenyl]methylamino]butanedioate
CID 142578895
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 11101928
3-[[[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxyphenyl]methoxycarbonyl-[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]methyl]benzoic acid
CID 155093761
1-O-benzyl 4-O-tert-butyl 2-(dibenzylamino)butanedioate
CID 22956966
3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]-5-phenylmethoxybenzoic acid
CID 90194466
ditert-butyl (2S)-2-[[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxyphenyl]methoxycarbonyl-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]amino]butanedioate
CID 142579035
diethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 11393300
tert-butyl N-[(3-bromo-5-phenylmethoxyphenyl)methyl]-N-ethylcarbamate
CID 176508288
tert-butyl 3-amino-3-(5-phenylmethoxy-3-pyridinyl)propanoate
CID 78058335
furan-2-ylmethyl 3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]benzoate
CID 126609644
methyl 3-(hydroxymethyl)-5-phenylmethoxybenzoate
CID 24813623

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[[3-phenylmethoxy-5-(2-trimethylsilylethoxycarbonyl)phenyl]methyl]amino]butanedioate?
The IUPAC name of ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[[3-phenylmethoxy-5-(2-trimethylsilylethoxycarbonyl)phenyl]methyl]amino]butanedioate (CID 142579077) is ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[[3-phenylmethoxy-5-(2-trimethylsilylethoxycarbonyl)phenyl]methyl]amino]butanedioate.
What is the SMILES notation for ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[[3-phenylmethoxy-5-(2-trimethylsilylethoxycarbonyl)phenyl]methyl]amino]butanedioate?
The canonical SMILES for ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[[3-phenylmethoxy-5-(2-trimethylsilylethoxycarbonyl)phenyl]methyl]amino]butanedioate is CC(C)(C)OC(=O)C[C@@H](C(=O)OC(C)(C)C)N(Cc1cc(OCc2ccccc2)cc(C(=O)OCC[Si](C)(C)C)c1)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[[3-phenylmethoxy-5-(2-trimethylsilylethoxycarbonyl)phenyl]methyl]amino]butanedioate?
The InChIKey is QMUIROPFLHCBIV-PMERELPUSA-N. The full InChI is InChI=1S/C37H55NO9Si/c1-35(2,3)45-31(39)23-30(33(41)46-36(4,5)6)38(34(42)47-37(7,8)9)24-27-20-28(32(40)43-18-19-48(10,11)12)22-29(21-27)44-25-26-16-14-13-15-17-26/h13-17,20-22,30H,18-19,23-25H2,1-12H3/t30-/m0/s1.
What are the key properties of ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[[3-phenylmethoxy-5-(2-trimethylsilylethoxycarbonyl)phenyl]methyl]amino]butanedioate?
ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[[3-phenylmethoxy-5-(2-trimethylsilylethoxycarbonyl)phenyl]methyl]amino]butanedioate has a molecular weight of 685.93 g/mol, XLogP of 7.94, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[[3-phenylmethoxy-5-(2-trimethylsilylethoxycarbonyl)phenyl]methyl]amino]butanedioate is sourced from PubChem (CID 142579077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).