methyl (2S)-2-(4-bromophenyl)-2-[[(1R)-2-hydroxy-1-phenylethyl]-phenylmethoxycarbonylamino]propanoate

C26H26BrNO5 — CID 10577681

IUPACmethyl (2S)-2-(4-bromophenyl)-2-[[(1R)-2-hydroxy-1-phenylethyl]-phenylmethoxycarbonylamino]propanoate
SMILESCOC(=O)[C@](C)(c1ccc(Br)cc1)N(C(=O)OCc1ccccc1)[C@@H](CO)c1ccccc1
InChIInChI=1S/C26H26BrNO5/c1-26(24(30)32-2,21-13-15-22(27)16-14-21)28(23(17-29)20-11-7-4-8-12-20)25(31)33-18-19-9-5-3-6-10-19/h3-16,23,29H,17-18H2,1-2H3/t23-,26-/m0/s1
InChIKeyFWHYRIQMSUWGLL-OZXSUGGESA-N
MW512.40 g/mol
LogP5.21
Rot. Bonds8

About methyl (2S)-2-(4-bromophenyl)-2-[[(1R)-2-hydroxy-1-phenylethyl]-phenylmethoxycarbonylamino]propanoate

methyl (2S)-2-(4-bromophenyl)-2-[[(1R)-2-hydroxy-1-phenylethyl]-phenylmethoxycarbonylamino]propanoate (PubChem CID 10577681) has the molecular formula C26H26BrNO5 and a molecular weight of 512.40 g/mol. Its IUPAC name is methyl (2S)-2-(4-bromophenyl)-2-[[(1R)-2-hydroxy-1-phenylethyl]-phenylmethoxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(4-bromophenyl)-2-[[(1R)-2-hydroxy-1-phenylethyl]-phenylmethoxycarbonylamino]propanoate
PubChem CID10577681
Molecular FormulaC26H26BrNO5
Molecular Weight512.40 g/mol
Exact Mass511.10
IUPAC Namemethyl (2S)-2-(4-bromophenyl)-2-[[(1R)-2-hydroxy-1-phenylethyl]-phenylmethoxycarbonylamino]propanoate
SMILESCOC(=O)[C@](C)(c1ccc(Br)cc1)N(C(=O)OCc1ccccc1)[C@@H](CO)c1ccccc1
InChIInChI=1S/C26H26BrNO5/c1-26(24(30)32-2,21-13-15-22(27)16-14-21)28(23(17-29)20-11-7-4-8-12-20)25(31)33-18-19-9-5-3-6-10-19/h3-16,23,29H,17-18H2,1-2H3/t23-,26-/m0/s1
InChIKeyFWHYRIQMSUWGLL-OZXSUGGESA-N
XLogP5.21
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.40
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-(4-bromophenyl)-2-[[(1R)-2-hydroxy-1-phenylethyl]-phenylmethoxycarbonylamino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2R)-2-(4-bromophenyl)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]propanoate
CID 10595796
2-(4-bromophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid
CID 103664223
3-(4-bromophenyl)-3-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 175256757
(2R)-2-[tert-butyl(phenylmethoxycarbonyl)amino]-3-hydroxypropanoic acid
CID 69435084
benzyl N-[2-(4-bromophenyl)-2-hydroxypropyl]carbamate
CID 110291658
dimethyl 2-(4-bromophenyl)-2-hydroxy-3-phenyl-3-phenylmethoxybutanedioate
CID 102391882
2-[methyl(phenylmethoxycarbonyl)amino]-2-phenylpropanoic acid
CID 67917348
benzyl N-(3,3-dimethylbutan-2-yl)-N-methylcarbamate
CID 130159197
tert-butyl N-(2-hydroxy-1-phenylethyl)-N-[3-oxo-3-(phenylmethoxyamino)propyl]carbamate
CID 91099931
benzyl 3-hydroxy-2,2-dimethyl-3-phenylpropanoate
CID 101128345
methyl 3-(4-bromophenyl)-2,4-dihydroxy-3-phenylbutanoate
CID 70277013
methyl 3-hydroxy-2-(hydroxymethyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 86193669

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(4-bromophenyl)-2-[[(1R)-2-hydroxy-1-phenylethyl]-phenylmethoxycarbonylamino]propanoate?
The IUPAC name of methyl (2S)-2-(4-bromophenyl)-2-[[(1R)-2-hydroxy-1-phenylethyl]-phenylmethoxycarbonylamino]propanoate (CID 10577681) is methyl (2S)-2-(4-bromophenyl)-2-[[(1R)-2-hydroxy-1-phenylethyl]-phenylmethoxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-(4-bromophenyl)-2-[[(1R)-2-hydroxy-1-phenylethyl]-phenylmethoxycarbonylamino]propanoate?
The canonical SMILES for methyl (2S)-2-(4-bromophenyl)-2-[[(1R)-2-hydroxy-1-phenylethyl]-phenylmethoxycarbonylamino]propanoate is COC(=O)[C@](C)(c1ccc(Br)cc1)N(C(=O)OCc1ccccc1)[C@@H](CO)c1ccccc1.
What is the InChIKey of methyl (2S)-2-(4-bromophenyl)-2-[[(1R)-2-hydroxy-1-phenylethyl]-phenylmethoxycarbonylamino]propanoate?
The InChIKey is FWHYRIQMSUWGLL-OZXSUGGESA-N. The full InChI is InChI=1S/C26H26BrNO5/c1-26(24(30)32-2,21-13-15-22(27)16-14-21)28(23(17-29)20-11-7-4-8-12-20)25(31)33-18-19-9-5-3-6-10-19/h3-16,23,29H,17-18H2,1-2H3/t23-,26-/m0/s1.
What are the key properties of methyl (2S)-2-(4-bromophenyl)-2-[[(1R)-2-hydroxy-1-phenylethyl]-phenylmethoxycarbonylamino]propanoate?
methyl (2S)-2-(4-bromophenyl)-2-[[(1R)-2-hydroxy-1-phenylethyl]-phenylmethoxycarbonylamino]propanoate has a molecular weight of 512.40 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(4-bromophenyl)-2-[[(1R)-2-hydroxy-1-phenylethyl]-phenylmethoxycarbonylamino]propanoate is sourced from PubChem (CID 10577681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).