ditert-butyl (2S,4S)-2-butyl-4-(tritylamino)pentanedioate

C36H47NO4 — CID 90367502

IUPACditert-butyl (2S,4S)-2-butyl-4-(tritylamino)pentanedioate
SMILESCCCC[C@@H](C[C@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C36H47NO4/c1-8-9-19-27(32(38)40-34(2,3)4)26-31(33(39)41-35(5,6)7)37-36(28-20-13-10-14-21-28,29-22-15-11-16-23-29)30-24-17-12-18-25-30/h10-18,20-25,27,31,37H,8-9,19,26H2,1-7H3/t27-,31-/m0/s1
InChIKeySBHSWOLDWPUGPV-DHIFEGFHSA-N
MW557.78 g/mol
LogP7.82
Rot. Bonds12

About ditert-butyl (2S,4S)-2-butyl-4-(tritylamino)pentanedioate

ditert-butyl (2S,4S)-2-butyl-4-(tritylamino)pentanedioate (PubChem CID 90367502) has the molecular formula C36H47NO4 and a molecular weight of 557.78 g/mol. Its IUPAC name is ditert-butyl (2S,4S)-2-butyl-4-(tritylamino)pentanedioate.

Molecular Properties

Compound Nameditert-butyl (2S,4S)-2-butyl-4-(tritylamino)pentanedioate
PubChem CID90367502
Molecular FormulaC36H47NO4
Molecular Weight557.78 g/mol
Exact Mass557.35
IUPAC Nameditert-butyl (2S,4S)-2-butyl-4-(tritylamino)pentanedioate
SMILESCCCC[C@@H](C[C@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C36H47NO4/c1-8-9-19-27(32(38)40-34(2,3)4)26-31(33(39)41-35(5,6)7)37-36(28-20-13-10-14-21-28,29-22-15-11-16-23-29)30-24-17-12-18-25-30/h10-18,20-25,27,31,37H,8-9,19,26H2,1-7H3/t27-,31-/m0/s1
InChIKeySBHSWOLDWPUGPV-DHIFEGFHSA-N
XLogP7.82
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.78
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

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
(2S,4S)-7-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-(tritylamino)heptanoic acid
CID 71002744
ditert-butyl 2-[3-(4-phenylphenyl)sulfonyloxypropyl]-4-(tritylamino)pentanedioate
CID 78077921
ditert-butyl (2S,4S)-2-(3-naphthalen-1-ylsulfonyloxypropyl)-4-(tritylamino)pentanedioate
CID 71468534
tert-butyl (2S)-3-anilino-2-(tritylamino)propanoate
CID 68992813
3-O-benzyl 1-O,1-O-ditert-butyl (3S)-3-(tritylamino)propane-1,1,3-tricarboxylate
CID 10770354
ditert-butyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-phenoxypropyl)pentanedioate
CID 71249235
2-(tritylamino)pentanoic acid
CID 70010724
(2S,4S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-(tritylamino)pentanedioic acid
CID 70941521
(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-(4-phenoxyphenyl)ethyl]octanoic acid
CID 135779871

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S,4S)-2-butyl-4-(tritylamino)pentanedioate?
The IUPAC name of ditert-butyl (2S,4S)-2-butyl-4-(tritylamino)pentanedioate (CID 90367502) is ditert-butyl (2S,4S)-2-butyl-4-(tritylamino)pentanedioate.
What is the SMILES notation for ditert-butyl (2S,4S)-2-butyl-4-(tritylamino)pentanedioate?
The canonical SMILES for ditert-butyl (2S,4S)-2-butyl-4-(tritylamino)pentanedioate is CCCC[C@@H](C[C@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2S,4S)-2-butyl-4-(tritylamino)pentanedioate?
The InChIKey is SBHSWOLDWPUGPV-DHIFEGFHSA-N. The full InChI is InChI=1S/C36H47NO4/c1-8-9-19-27(32(38)40-34(2,3)4)26-31(33(39)41-35(5,6)7)37-36(28-20-13-10-14-21-28,29-22-15-11-16-23-29)30-24-17-12-18-25-30/h10-18,20-25,27,31,37H,8-9,19,26H2,1-7H3/t27-,31-/m0/s1.
What are the key properties of ditert-butyl (2S,4S)-2-butyl-4-(tritylamino)pentanedioate?
ditert-butyl (2S,4S)-2-butyl-4-(tritylamino)pentanedioate has a molecular weight of 557.78 g/mol, XLogP of 7.82, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S,4S)-2-butyl-4-(tritylamino)pentanedioate is sourced from PubChem (CID 90367502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).