benzyl 3-(2-bromo-4-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoate

C24H21BrINO4 — CID 122638917

IUPACbenzyl 3-(2-bromo-4-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoate
SMILESO=C(NC(Cc1ccc(I)cc1Br)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C24H21BrINO4/c25-21-14-20(26)12-11-19(21)13-22(23(28)30-15-17-7-3-1-4-8-17)27-24(29)31-16-18-9-5-2-6-10-18/h1-12,14,22H,13,15-16H2,(H,27,29)
InChIKeyAZKDTNBFBJJJMY-UHFFFAOYSA-N
MW594.24 g/mol
LogP5.63
Rot. Bonds8

About benzyl 3-(2-bromo-4-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoate

benzyl 3-(2-bromo-4-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 122638917) has the molecular formula C24H21BrINO4 and a molecular weight of 594.24 g/mol. Its IUPAC name is benzyl 3-(2-bromo-4-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namebenzyl 3-(2-bromo-4-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID122638917
Molecular FormulaC24H21BrINO4
Molecular Weight594.24 g/mol
Exact Mass592.97
IUPAC Namebenzyl 3-(2-bromo-4-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoate
SMILESO=C(NC(Cc1ccc(I)cc1Br)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C24H21BrINO4/c25-21-14-20(26)12-11-19(21)13-22(23(28)30-15-17-7-3-1-4-8-17)27-24(29)31-16-18-9-5-2-6-10-18/h1-12,14,22H,13,15-16H2,(H,27,29)
InChIKeyAZKDTNBFBJJJMY-UHFFFAOYSA-N
XLogP5.63
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.24
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[1-(2-bromo-4-iodophenyl)-3-hydroxy-4-phenylbutan-2-yl]carbamate
CID 122636002
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
[5-bromo-2-[3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propyl]phenyl]-(5-butylnonan-5-yl)tin
CID 141454853
benzyl 3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 13169996
benzyl 3-(4-bromo-2-tributylstannylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 140749273
3-(4-bromo-2-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 104862331
2-trimethylsilylethyl (2S)-3-(4-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10098345
(4-chlorophenyl)methyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 3916130
tert-butyl (2R)-3-(6-iodo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 11606059
methyl (2S)-3-(3-bromo-2-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 171104092
benzyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 14420293
(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 6920101

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(2-bromo-4-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of benzyl 3-(2-bromo-4-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoate (CID 122638917) is benzyl 3-(2-bromo-4-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for benzyl 3-(2-bromo-4-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for benzyl 3-(2-bromo-4-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoate is O=C(NC(Cc1ccc(I)cc1Br)C(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl 3-(2-bromo-4-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is AZKDTNBFBJJJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrINO4/c25-21-14-20(26)12-11-19(21)13-22(23(28)30-15-17-7-3-1-4-8-17)27-24(29)31-16-18-9-5-2-6-10-18/h1-12,14,22H,13,15-16H2,(H,27,29).
What are the key properties of benzyl 3-(2-bromo-4-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoate?
benzyl 3-(2-bromo-4-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 594.24 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(2-bromo-4-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 122638917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).