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

C36H48BrNO4Sn — CID 140749273

IUPACbenzyl 3-(4-bromo-2-tributylstannylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
SMILESCCCC[Sn](CCCC)(CCCC)c1cc(Br)ccc1CC(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C24H21BrNO4.3C4H9.Sn/c25-21-13-11-18(12-14-21)15-22(23(27)29-16-19-7-3-1-4-8-19)26-24(28)30-17-20-9-5-2-6-10-20;3*1-3-4-2;/h1-11,13-14,22H,15-17H2,(H,26,28);3*1,3-4H2,2H3;
InChIKeyOEUOBJBHCBHNQV-UHFFFAOYSA-N
MW757.40 g/mol
LogP9.09
Rot. Bonds18

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

benzyl 3-(4-bromo-2-tributylstannylphenyl)-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 140749273) has the molecular formula C36H48BrNO4Sn and a molecular weight of 757.40 g/mol. Its IUPAC name is benzyl 3-(4-bromo-2-tributylstannylphenyl)-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namebenzyl 3-(4-bromo-2-tributylstannylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID140749273
Molecular FormulaC36H48BrNO4Sn
Molecular Weight757.40 g/mol
Exact Mass757.18
IUPAC Namebenzyl 3-(4-bromo-2-tributylstannylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
SMILESCCCC[Sn](CCCC)(CCCC)c1cc(Br)ccc1CC(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C24H21BrNO4.3C4H9.Sn/c25-21-13-11-18(12-14-21)15-22(23(27)29-16-19-7-3-1-4-8-19)26-24(28)30-17-20-9-5-2-6-10-20;3*1-3-4-2;/h1-11,13-14,22H,15-17H2,(H,26,28);3*1,3-4H2,2H3;
InChIKeyOEUOBJBHCBHNQV-UHFFFAOYSA-N
XLogP9.09
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.40
LogP ≤ 59.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-bromo-2-[3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propyl]phenyl]-(5-butylnonan-5-yl)tin
CID 141454853
3-(4-bromo-2-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 104862331
benzyl 3-(2-bromo-4-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 122638917
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
ethyl (2S)-3-(7-bromo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 16738402
(4-chlorophenyl)methyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 3916130
hexyl (2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 56845477
benzyl 3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 13169996
chloromethyl (2S)-2-(phenylmethoxycarbonylamino)hexanoate
CID 171393372
ethyl 3-(3,4-dihydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 14562832
[2-(4-bromophenyl)-2-oxoethyl] (2R)-3-(4-hydroxy-3,5-diiodophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 126340716
4-hexadecoxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 71336674

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(4-bromo-2-tributylstannylphenyl)-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of benzyl 3-(4-bromo-2-tributylstannylphenyl)-2-(phenylmethoxycarbonylamino)propanoate (CID 140749273) is benzyl 3-(4-bromo-2-tributylstannylphenyl)-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for benzyl 3-(4-bromo-2-tributylstannylphenyl)-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for benzyl 3-(4-bromo-2-tributylstannylphenyl)-2-(phenylmethoxycarbonylamino)propanoate is CCCC[Sn](CCCC)(CCCC)c1cc(Br)ccc1CC(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-(4-bromo-2-tributylstannylphenyl)-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is OEUOBJBHCBHNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrNO4.3C4H9.Sn/c25-21-13-11-18(12-14-21)15-22(23(27)29-16-19-7-3-1-4-8-19)26-24(28)30-17-20-9-5-2-6-10-20;3*1-3-4-2;/h1-11,13-14,22H,15-17H2,(H,26,28);3*1,3-4H2,2H3;.
What are the key properties of benzyl 3-(4-bromo-2-tributylstannylphenyl)-2-(phenylmethoxycarbonylamino)propanoate?
benzyl 3-(4-bromo-2-tributylstannylphenyl)-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 757.40 g/mol, XLogP of 9.09, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(4-bromo-2-tributylstannylphenyl)-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 140749273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).