diethyl (2S)-2-(tritylamino)butanedioate

C27H29NO4 — CID 140997508

IUPACdiethyl (2S)-2-(tritylamino)butanedioate
SMILESCCOC(=O)C[C@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OCC
InChIInChI=1S/C27H29NO4/c1-3-31-25(29)20-24(26(30)32-4-2)28-27(21-14-8-5-9-15-21,22-16-10-6-11-17-22)23-18-12-7-13-19-23/h5-19,24,28H,3-4,20H2,1-2H3/t24-/m0/s1
InChIKeyYDHVXKOLUDWOCC-DEOSSOPVSA-N
MW431.53 g/mol
LogP4.45
Rot. Bonds10

About diethyl (2S)-2-(tritylamino)butanedioate

diethyl (2S)-2-(tritylamino)butanedioate (PubChem CID 140997508) has the molecular formula C27H29NO4 and a molecular weight of 431.53 g/mol. Its IUPAC name is diethyl (2S)-2-(tritylamino)butanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-(tritylamino)butanedioate
PubChem CID140997508
Molecular FormulaC27H29NO4
Molecular Weight431.53 g/mol
Exact Mass431.21
IUPAC Namediethyl (2S)-2-(tritylamino)butanedioate
SMILESCCOC(=O)C[C@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OCC
InChIInChI=1S/C27H29NO4/c1-3-31-25(29)20-24(26(30)32-4-2)28-27(21-14-8-5-9-15-21,22-16-10-6-11-17-22)23-18-12-7-13-19-23/h5-19,24,28H,3-4,20H2,1-2H3/t24-/m0/s1
InChIKeyYDHVXKOLUDWOCC-DEOSSOPVSA-N
XLogP4.45
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 54.45
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

ethyl 3-phenoxy-2-(tritylamino)propanoate
CID 22961284
diethyl (2R)-2-[[(2R)-2-(tritylamino)-3-tritylsulfanylpropanoyl]amino]pentanedioate
CID 99653819
diethyl (2S)-2-(benzylamino)butanedioate
CID 124630136
diethyl 2-(pyridin-2-ylamino)butanedioate
CID 177223404
diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate
CID 10871014
[5-methoxy-2,5-dioxo-4-(tritylamino)pentyl]phosphonic acid
CID 23187092
(2R)-2-anilino-4-ethoxy-4-oxobutanoic acid
CID 70072361
ethyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S)-3-methoxy-2-(tritylamino)propanethioyl]amino]propanoate
CID 10769998
ethyl (2R)-2-(2-phenylpropan-2-ylamino)propanoate
CID 131738265
methyl (2S)-3-octoxy-2-(tritylamino)propanoate
CID 10863686
benzyl (2R)-3-iodo-2-(tritylamino)propanoate
CID 10530642
ditert-butyl (2S,4S)-2-butyl-4-(tritylamino)pentanedioate
CID 90367502

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-(tritylamino)butanedioate?
The IUPAC name of diethyl (2S)-2-(tritylamino)butanedioate (CID 140997508) is diethyl (2S)-2-(tritylamino)butanedioate.
What is the SMILES notation for diethyl (2S)-2-(tritylamino)butanedioate?
The canonical SMILES for diethyl (2S)-2-(tritylamino)butanedioate is CCOC(=O)C[C@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl (2S)-2-(tritylamino)butanedioate?
The InChIKey is YDHVXKOLUDWOCC-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H29NO4/c1-3-31-25(29)20-24(26(30)32-4-2)28-27(21-14-8-5-9-15-21,22-16-10-6-11-17-22)23-18-12-7-13-19-23/h5-19,24,28H,3-4,20H2,1-2H3/t24-/m0/s1.
What are the key properties of diethyl (2S)-2-(tritylamino)butanedioate?
diethyl (2S)-2-(tritylamino)butanedioate has a molecular weight of 431.53 g/mol, XLogP of 4.45, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-(tritylamino)butanedioate is sourced from PubChem (CID 140997508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).