3-O-benzyl 1-O,1-O-ditert-butyl (3S)-3-(tritylamino)propane-1,1,3-tricarboxylate

C40H45NO6 — CID 10770354

IUPAC3-O-benzyl 1-O,1-O-ditert-butyl (3S)-3-(tritylamino)propane-1,1,3-tricarboxylate
SMILESCC(C)(C)OC(=O)C(C[C@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C40H45NO6/c1-38(2,3)46-35(42)33(36(43)47-39(4,5)6)27-34(37(44)45-28-29-19-11-7-12-20-29)41-40(30-21-13-8-14-22-30,31-23-15-9-16-24-31)32-25-17-10-18-26-32/h7-26,33-34,41H,27-28H2,1-6H3/t34-/m0/s1
InChIKeyMHBVPSMHJLFNSH-UMSFTDKQSA-N
MW635.80 g/mol
LogP7.37
Rot. Bonds12

About 3-O-benzyl 1-O,1-O-ditert-butyl (3S)-3-(tritylamino)propane-1,1,3-tricarboxylate

3-O-benzyl 1-O,1-O-ditert-butyl (3S)-3-(tritylamino)propane-1,1,3-tricarboxylate (PubChem CID 10770354) has the molecular formula C40H45NO6 and a molecular weight of 635.80 g/mol. Its IUPAC name is 3-O-benzyl 1-O,1-O-ditert-butyl (3S)-3-(tritylamino)propane-1,1,3-tricarboxylate.

Molecular Properties

Compound Name3-O-benzyl 1-O,1-O-ditert-butyl (3S)-3-(tritylamino)propane-1,1,3-tricarboxylate
PubChem CID10770354
Molecular FormulaC40H45NO6
Molecular Weight635.80 g/mol
Exact Mass635.32
IUPAC Name3-O-benzyl 1-O,1-O-ditert-butyl (3S)-3-(tritylamino)propane-1,1,3-tricarboxylate
SMILESCC(C)(C)OC(=O)C(C[C@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C40H45NO6/c1-38(2,3)46-35(42)33(36(43)47-39(4,5)6)27-34(37(44)45-28-29-19-11-7-12-20-29)41-40(30-21-13-8-14-22-30,31-23-15-9-16-24-31)32-25-17-10-18-26-32/h7-26,33-34,41H,27-28H2,1-6H3/t34-/m0/s1
InChIKeyMHBVPSMHJLFNSH-UMSFTDKQSA-N
XLogP7.37
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.80
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

benzyl (2R)-3-iodo-2-(tritylamino)propanoate
CID 10530642
benzyl (2S)-3-(4-hydroxyphenyl)-2-(tritylamino)propanoate
CID 139081333
tert-butyl (2S)-3-anilino-2-(tritylamino)propanoate
CID 68992813
ditert-butyl (2S,4S)-2-butyl-4-(tritylamino)pentanedioate
CID 90367502
ditert-butyl (4R)-2-(3-hydroxypropyl)-4-(tritylamino)pentanedioate
CID 90354025
ditert-butyl 2-(3-(19F)fluoropropyl)-4-(tritylamino)pentanedioate
CID 71468936
ditert-butyl (2S,4S)-2-(3-fluoropropyl)-4-(tritylamino)pentanedioate
CID 71469051
4-O-benzyl 1-O-tert-butyl 2-amino-3-hydroxybutanedioate
CID 167202522
(2S,4S)-7-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-(tritylamino)heptanoic acid
CID 71002744
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
tetrabenzyl propane-1,1,3,3-tetracarboxylate
CID 139256040

Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 1-O,1-O-ditert-butyl (3S)-3-(tritylamino)propane-1,1,3-tricarboxylate?
The IUPAC name of 3-O-benzyl 1-O,1-O-ditert-butyl (3S)-3-(tritylamino)propane-1,1,3-tricarboxylate (CID 10770354) is 3-O-benzyl 1-O,1-O-ditert-butyl (3S)-3-(tritylamino)propane-1,1,3-tricarboxylate.
What is the SMILES notation for 3-O-benzyl 1-O,1-O-ditert-butyl (3S)-3-(tritylamino)propane-1,1,3-tricarboxylate?
The canonical SMILES for 3-O-benzyl 1-O,1-O-ditert-butyl (3S)-3-(tritylamino)propane-1,1,3-tricarboxylate is CC(C)(C)OC(=O)C(C[C@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of 3-O-benzyl 1-O,1-O-ditert-butyl (3S)-3-(tritylamino)propane-1,1,3-tricarboxylate?
The InChIKey is MHBVPSMHJLFNSH-UMSFTDKQSA-N. The full InChI is InChI=1S/C40H45NO6/c1-38(2,3)46-35(42)33(36(43)47-39(4,5)6)27-34(37(44)45-28-29-19-11-7-12-20-29)41-40(30-21-13-8-14-22-30,31-23-15-9-16-24-31)32-25-17-10-18-26-32/h7-26,33-34,41H,27-28H2,1-6H3/t34-/m0/s1.
What are the key properties of 3-O-benzyl 1-O,1-O-ditert-butyl (3S)-3-(tritylamino)propane-1,1,3-tricarboxylate?
3-O-benzyl 1-O,1-O-ditert-butyl (3S)-3-(tritylamino)propane-1,1,3-tricarboxylate has a molecular weight of 635.80 g/mol, XLogP of 7.37, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 1-O,1-O-ditert-butyl (3S)-3-(tritylamino)propane-1,1,3-tricarboxylate is sourced from PubChem (CID 10770354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).