benzyl (2R)-3-iodo-2-(tritylamino)propanoate

C29H26INO2 — CID 10530642

IUPACbenzyl (2R)-3-iodo-2-(tritylamino)propanoate
SMILESO=C(OCc1ccccc1)[C@H](CI)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H26INO2/c30-21-27(28(32)33-22-23-13-5-1-6-14-23)31-29(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20,27,31H,21-22H2/t27-/m0/s1
InChIKeyXJHBCJLPUSLOSN-MHZLTWQESA-N
MW547.44 g/mol
LogP6.12
Rot. Bonds9

About benzyl (2R)-3-iodo-2-(tritylamino)propanoate

benzyl (2R)-3-iodo-2-(tritylamino)propanoate (PubChem CID 10530642) has the molecular formula C29H26INO2 and a molecular weight of 547.44 g/mol. Its IUPAC name is benzyl (2R)-3-iodo-2-(tritylamino)propanoate.

Molecular Properties

Compound Namebenzyl (2R)-3-iodo-2-(tritylamino)propanoate
PubChem CID10530642
Molecular FormulaC29H26INO2
Molecular Weight547.44 g/mol
Exact Mass547.10
IUPAC Namebenzyl (2R)-3-iodo-2-(tritylamino)propanoate
SMILESO=C(OCc1ccccc1)[C@H](CI)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H26INO2/c30-21-27(28(32)33-22-23-13-5-1-6-14-23)31-29(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20,27,31H,21-22H2/t27-/m0/s1
InChIKeyXJHBCJLPUSLOSN-MHZLTWQESA-N
XLogP6.12
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.44
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-3-(4-hydroxyphenyl)-2-(tritylamino)propanoate
CID 139081333
3-O-benzyl 1-O,1-O-ditert-butyl (3S)-3-(tritylamino)propane-1,1,3-tricarboxylate
CID 10770354
benzyl (2R)-2-amino-3-iodopropanoate
CID 11623654
benzyl (2R)-2-amino-4-oxo-4-(tritylamino)butanoate
CID 11488105
benzyl (2R)-2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]-4-oxo-4-(tritylamino)butanoate
CID 11388759
benzyl (2R)-2-(tert-butylamino)-3-sulfanylpropanoate
CID 141266319
benzyl N-[(2R)-1-iodopropan-2-yl]carbamate
CID 11631115
methyl (2S,3R)-3-phenylmethoxy-2-(tritylamino)butanoate
CID 67156552
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
ethyl 3-phenoxy-2-(tritylamino)propanoate
CID 22961284
benzyl (2S)-4-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 18639965
benzyl (2S)-4-oxo-2-(phenylmethoxycarbonylaminomethyl)-4-(tritylamino)butanoate
CID 11157796

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-3-iodo-2-(tritylamino)propanoate?
The IUPAC name of benzyl (2R)-3-iodo-2-(tritylamino)propanoate (CID 10530642) is benzyl (2R)-3-iodo-2-(tritylamino)propanoate.
What is the SMILES notation for benzyl (2R)-3-iodo-2-(tritylamino)propanoate?
The canonical SMILES for benzyl (2R)-3-iodo-2-(tritylamino)propanoate is O=C(OCc1ccccc1)[C@H](CI)NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of benzyl (2R)-3-iodo-2-(tritylamino)propanoate?
The InChIKey is XJHBCJLPUSLOSN-MHZLTWQESA-N. The full InChI is InChI=1S/C29H26INO2/c30-21-27(28(32)33-22-23-13-5-1-6-14-23)31-29(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20,27,31H,21-22H2/t27-/m0/s1.
What are the key properties of benzyl (2R)-3-iodo-2-(tritylamino)propanoate?
benzyl (2R)-3-iodo-2-(tritylamino)propanoate has a molecular weight of 547.44 g/mol, XLogP of 6.12, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-3-iodo-2-(tritylamino)propanoate is sourced from PubChem (CID 10530642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).