(2R,3S)-2-(benzamidomethyl)-3-(4-bromophenyl)-3-hydroxypropanoic acid

C17H16BrNO4 — CID 175172319

IUPAC(2R,3S)-2-(benzamidomethyl)-3-(4-bromophenyl)-3-hydroxypropanoic acid
SMILESO=C(NC[C@@H](C(=O)O)[C@H](O)c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C17H16BrNO4/c18-13-8-6-11(7-9-13)15(20)14(17(22)23)10-19-16(21)12-4-2-1-3-5-12/h1-9,14-15,20H,10H2,(H,19,21)(H,22,23)/t14-,15-/m1/s1
InChIKeyIJLSMQNMXFQOME-HUUCEWRRSA-N
MW378.22 g/mol
LogP2.61
Rot. Bonds6

About (2R,3S)-2-(benzamidomethyl)-3-(4-bromophenyl)-3-hydroxypropanoic acid

(2R,3S)-2-(benzamidomethyl)-3-(4-bromophenyl)-3-hydroxypropanoic acid (PubChem CID 175172319) has the molecular formula C17H16BrNO4 and a molecular weight of 378.22 g/mol. Its IUPAC name is (2R,3S)-2-(benzamidomethyl)-3-(4-bromophenyl)-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R,3S)-2-(benzamidomethyl)-3-(4-bromophenyl)-3-hydroxypropanoic acid
PubChem CID175172319
Molecular FormulaC17H16BrNO4
Molecular Weight378.22 g/mol
Exact Mass377.03
IUPAC Name(2R,3S)-2-(benzamidomethyl)-3-(4-bromophenyl)-3-hydroxypropanoic acid
SMILESO=C(NC[C@@H](C(=O)O)[C@H](O)c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C17H16BrNO4/c18-13-8-6-11(7-9-13)15(20)14(17(22)23)10-19-16(21)12-4-2-1-3-5-12/h1-9,14-15,20H,10H2,(H,19,21)(H,22,23)/t14-,15-/m1/s1
InChIKeyIJLSMQNMXFQOME-HUUCEWRRSA-N
XLogP2.61
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.22
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-[(2R)-2-hydroxy-2-phenylethyl]benzamide
CID 6936176
(2S,3S)-2-(benzamidomethyl)-4,4,4-trifluoro-3-hydroxybutanoic acid
CID 68982145
ethyl (3S)-2-(benzamidomethyl)-3-hydroxy-3-phenylpropanoate
CID 102585176
N-[2-(4-bromophenyl)-2-[tert-butyl(dimethyl)silyl]oxyethyl]benzamide
CID 139253351
N-[(2S)-2-hydroxy-2-phenylethyl]benzamide
CID 6542363
4-bromo-N-(2,2-difluoroethyl)benzamide
CID 79079579
N-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]benzamide
CID 24635359
ethyl (2R,3S)-3-hydroxy-2-[[(3-methylbenzoyl)amino]methyl]-3-phenylpropanoate
CID 156788640
N-[2-benzamido-2-(4-phenylphenyl)ethyl]benzamide
CID 139256665
N-[(1S)-1-(4-bromophenyl)propyl]benzamide
CID 26776311
(2R,3S)-2-(benzamidomethyl)-3-(4H-1,3-benzodioxin-5-yl)-3-hydroxypropanoic acid
CID 175181080
N-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]-4-phenylbenzamide
CID 55350026

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(benzamidomethyl)-3-(4-bromophenyl)-3-hydroxypropanoic acid?
The IUPAC name of (2R,3S)-2-(benzamidomethyl)-3-(4-bromophenyl)-3-hydroxypropanoic acid (CID 175172319) is (2R,3S)-2-(benzamidomethyl)-3-(4-bromophenyl)-3-hydroxypropanoic acid.
What is the SMILES notation for (2R,3S)-2-(benzamidomethyl)-3-(4-bromophenyl)-3-hydroxypropanoic acid?
The canonical SMILES for (2R,3S)-2-(benzamidomethyl)-3-(4-bromophenyl)-3-hydroxypropanoic acid is O=C(NC[C@@H](C(=O)O)[C@H](O)c1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of (2R,3S)-2-(benzamidomethyl)-3-(4-bromophenyl)-3-hydroxypropanoic acid?
The InChIKey is IJLSMQNMXFQOME-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H16BrNO4/c18-13-8-6-11(7-9-13)15(20)14(17(22)23)10-19-16(21)12-4-2-1-3-5-12/h1-9,14-15,20H,10H2,(H,19,21)(H,22,23)/t14-,15-/m1/s1.
What are the key properties of (2R,3S)-2-(benzamidomethyl)-3-(4-bromophenyl)-3-hydroxypropanoic acid?
(2R,3S)-2-(benzamidomethyl)-3-(4-bromophenyl)-3-hydroxypropanoic acid has a molecular weight of 378.22 g/mol, XLogP of 2.61, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(benzamidomethyl)-3-(4-bromophenyl)-3-hydroxypropanoic acid is sourced from PubChem (CID 175172319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).