tert-butyl (2S)-3-anilino-2-(tritylamino)propanoate

C32H34N2O2 — CID 68992813

IUPACtert-butyl (2S)-3-anilino-2-(tritylamino)propanoate
SMILESCC(C)(C)OC(=O)[C@H](CNc1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H34N2O2/c1-31(2,3)36-30(35)29(24-33-28-22-14-7-15-23-28)34-32(25-16-8-4-9-17-25,26-18-10-5-11-19-26)27-20-12-6-13-21-27/h4-23,29,33-34H,24H2,1-3H3/t29-/m0/s1
InChIKeyZQLRRIITAPYUPN-LJAQVGFWSA-N
MW478.64 g/mol
LogP6.39
Rot. Bonds9

About tert-butyl (2S)-3-anilino-2-(tritylamino)propanoate

tert-butyl (2S)-3-anilino-2-(tritylamino)propanoate (PubChem CID 68992813) has the molecular formula C32H34N2O2 and a molecular weight of 478.64 g/mol. Its IUPAC name is tert-butyl (2S)-3-anilino-2-(tritylamino)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-anilino-2-(tritylamino)propanoate
PubChem CID68992813
Molecular FormulaC32H34N2O2
Molecular Weight478.64 g/mol
Exact Mass478.26
IUPAC Nametert-butyl (2S)-3-anilino-2-(tritylamino)propanoate
SMILESCC(C)(C)OC(=O)[C@H](CNc1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H34N2O2/c1-31(2,3)36-30(35)29(24-33-28-22-14-7-15-23-28)34-32(25-16-8-4-9-17-25,26-18-10-5-11-19-26)27-20-12-6-13-21-27/h4-23,29,33-34H,24H2,1-3H3/t29-/m0/s1
InChIKeyZQLRRIITAPYUPN-LJAQVGFWSA-N
XLogP6.39
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.64
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (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
3-O-benzyl 1-O,1-O-ditert-butyl (3S)-3-(tritylamino)propane-1,1,3-tricarboxylate
CID 10770354
(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
diethyl (2S)-2-(tritylamino)butanedioate
CID 140997508
tert-butyl 2-amino-4-oxo-4-(tritylamino)butanoate;hydrochloride
CID 138114608
ditert-butyl (2S,4S)-2-(3-naphthalen-1-ylsulfonyloxypropyl)-4-(tritylamino)pentanedioate
CID 71468534
2-(tritylamino)pentanoic acid
CID 70010724
(2R)-4-methoxy-2-(tritylamino)butanoic acid
CID 51341708

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-anilino-2-(tritylamino)propanoate?
The IUPAC name of tert-butyl (2S)-3-anilino-2-(tritylamino)propanoate (CID 68992813) is tert-butyl (2S)-3-anilino-2-(tritylamino)propanoate.
What is the SMILES notation for tert-butyl (2S)-3-anilino-2-(tritylamino)propanoate?
The canonical SMILES for tert-butyl (2S)-3-anilino-2-(tritylamino)propanoate is CC(C)(C)OC(=O)[C@H](CNc1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl (2S)-3-anilino-2-(tritylamino)propanoate?
The InChIKey is ZQLRRIITAPYUPN-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H34N2O2/c1-31(2,3)36-30(35)29(24-33-28-22-14-7-15-23-28)34-32(25-16-8-4-9-17-25,26-18-10-5-11-19-26)27-20-12-6-13-21-27/h4-23,29,33-34H,24H2,1-3H3/t29-/m0/s1.
What are the key properties of tert-butyl (2S)-3-anilino-2-(tritylamino)propanoate?
tert-butyl (2S)-3-anilino-2-(tritylamino)propanoate has a molecular weight of 478.64 g/mol, XLogP of 6.39, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-anilino-2-(tritylamino)propanoate is sourced from PubChem (CID 68992813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).