ditert-butyl (2S,4S)-2-(3-naphthalen-1-ylsulfonyloxypropyl)-4-(tritylamino)pentanedioate

C45H51NO7S — CID 71468534

IUPACditert-butyl (2S,4S)-2-(3-naphthalen-1-ylsulfonyloxypropyl)-4-(tritylamino)pentanedioate
SMILESCC(C)(C)OC(=O)[C@@H](CCCOS(=O)(=O)c1cccc2ccccc12)C[C@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C45H51NO7S/c1-43(2,3)52-41(47)34(22-19-31-51-54(49,50)40-30-18-21-33-20-16-17-29-38(33)40)32-39(42(48)53-44(4,5)6)46-45(35-23-10-7-11-24-35,36-25-12-8-13-26-36)37-27-14-9-15-28-37/h7-18,20-21,23-30,34,39,46H,19,22,31-32H2,1-6H3/t34-,39-/m0/s1
InChIKeyXNHTUQIBYRFRBK-FPCLRPRSSA-N
MW749.97 g/mol
LogP8.97
Rot. Bonds15

About ditert-butyl (2S,4S)-2-(3-naphthalen-1-ylsulfonyloxypropyl)-4-(tritylamino)pentanedioate

ditert-butyl (2S,4S)-2-(3-naphthalen-1-ylsulfonyloxypropyl)-4-(tritylamino)pentanedioate (PubChem CID 71468534) has the molecular formula C45H51NO7S and a molecular weight of 749.97 g/mol. Its IUPAC name is ditert-butyl (2S,4S)-2-(3-naphthalen-1-ylsulfonyloxypropyl)-4-(tritylamino)pentanedioate.

Molecular Properties

Compound Nameditert-butyl (2S,4S)-2-(3-naphthalen-1-ylsulfonyloxypropyl)-4-(tritylamino)pentanedioate
PubChem CID71468534
Molecular FormulaC45H51NO7S
Molecular Weight749.97 g/mol
Exact Mass749.34
IUPAC Nameditert-butyl (2S,4S)-2-(3-naphthalen-1-ylsulfonyloxypropyl)-4-(tritylamino)pentanedioate
SMILESCC(C)(C)OC(=O)[C@@H](CCCOS(=O)(=O)c1cccc2ccccc12)C[C@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C45H51NO7S/c1-43(2,3)52-41(47)34(22-19-31-51-54(49,50)40-30-18-21-33-20-16-17-29-38(33)40)32-39(42(48)53-44(4,5)6)46-45(35-23-10-7-11-24-35,36-25-12-8-13-26-36)37-27-14-9-15-28-37/h7-18,20-21,23-30,34,39,46H,19,22,31-32H2,1-6H3/t34-,39-/m0/s1
InChIKeyXNHTUQIBYRFRBK-FPCLRPRSSA-N
XLogP8.97
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.97
LogP ≤ 58.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze ditert-butyl (2S,4S)-2-(3-naphthalen-1-ylsulfonyloxypropyl)-4-(tritylamino)pentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ditert-butyl 2-[3-(4-phenylphenyl)sulfonyloxypropyl]-4-(tritylamino)pentanedioate
CID 78077921
1-O-[(E)-but-2-en-2-yl] 5-O-tert-butyl (2S,4S)-2-(3-quinolin-8-ylsulfonyloxypropyl)-4-(tritylamino)pentanedioate
CID 89136383
ditert-butyl (4R)-2-(3-hydroxypropyl)-4-(tritylamino)pentanedioate
CID 90354025
ditert-butyl (2S,4S)-2-butyl-4-(tritylamino)pentanedioate
CID 90367502
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
(2S,4R)-2-[3-(4-nitrophenyl)sulfonyloxypropyl]-4-(tritylamino)pentanedioic acid
CID 89120259
tert-butyl (2S)-3-anilino-2-(tritylamino)propanoate
CID 68992813
ditert-butyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-phenoxypropyl)pentanedioate
CID 71249235
3-O-benzyl 1-O,1-O-ditert-butyl (3S)-3-(tritylamino)propane-1,1,3-tricarboxylate
CID 10770354
CID 57352872
CID 57352872

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S,4S)-2-(3-naphthalen-1-ylsulfonyloxypropyl)-4-(tritylamino)pentanedioate?
The IUPAC name of ditert-butyl (2S,4S)-2-(3-naphthalen-1-ylsulfonyloxypropyl)-4-(tritylamino)pentanedioate (CID 71468534) is ditert-butyl (2S,4S)-2-(3-naphthalen-1-ylsulfonyloxypropyl)-4-(tritylamino)pentanedioate.
What is the SMILES notation for ditert-butyl (2S,4S)-2-(3-naphthalen-1-ylsulfonyloxypropyl)-4-(tritylamino)pentanedioate?
The canonical SMILES for ditert-butyl (2S,4S)-2-(3-naphthalen-1-ylsulfonyloxypropyl)-4-(tritylamino)pentanedioate is CC(C)(C)OC(=O)[C@@H](CCCOS(=O)(=O)c1cccc2ccccc12)C[C@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2S,4S)-2-(3-naphthalen-1-ylsulfonyloxypropyl)-4-(tritylamino)pentanedioate?
The InChIKey is XNHTUQIBYRFRBK-FPCLRPRSSA-N. The full InChI is InChI=1S/C45H51NO7S/c1-43(2,3)52-41(47)34(22-19-31-51-54(49,50)40-30-18-21-33-20-16-17-29-38(33)40)32-39(42(48)53-44(4,5)6)46-45(35-23-10-7-11-24-35,36-25-12-8-13-26-36)37-27-14-9-15-28-37/h7-18,20-21,23-30,34,39,46H,19,22,31-32H2,1-6H3/t34-,39-/m0/s1.
What are the key properties of ditert-butyl (2S,4S)-2-(3-naphthalen-1-ylsulfonyloxypropyl)-4-(tritylamino)pentanedioate?
ditert-butyl (2S,4S)-2-(3-naphthalen-1-ylsulfonyloxypropyl)-4-(tritylamino)pentanedioate has a molecular weight of 749.97 g/mol, XLogP of 8.97, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S,4S)-2-(3-naphthalen-1-ylsulfonyloxypropyl)-4-(tritylamino)pentanedioate is sourced from PubChem (CID 71468534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).