methyl (2R,3R)-2-benzamido-3-(3-bromophenyl)-3-hydroxypropanoate

C17H16BrNO4 — CID 135065759

IUPACmethyl (2R,3R)-2-benzamido-3-(3-bromophenyl)-3-hydroxypropanoate
SMILESCOC(=O)[C@H](NC(=O)c1ccccc1)[C@H](O)c1cccc(Br)c1
InChIInChI=1S/C17H16BrNO4/c1-23-17(22)14(15(20)12-8-5-9-13(18)10-12)19-16(21)11-6-3-2-4-7-11/h2-10,14-15,20H,1H3,(H,19,21)/t14-,15-/m1/s1
InChIKeyBFSDDOBEGLRWPX-HUUCEWRRSA-N
MW378.22 g/mol
LogP2.45
Rot. Bonds5

About methyl (2R,3R)-2-benzamido-3-(3-bromophenyl)-3-hydroxypropanoate

methyl (2R,3R)-2-benzamido-3-(3-bromophenyl)-3-hydroxypropanoate (PubChem CID 135065759) has the molecular formula C17H16BrNO4 and a molecular weight of 378.22 g/mol. Its IUPAC name is methyl (2R,3R)-2-benzamido-3-(3-bromophenyl)-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-2-benzamido-3-(3-bromophenyl)-3-hydroxypropanoate
PubChem CID135065759
Molecular FormulaC17H16BrNO4
Molecular Weight378.22 g/mol
Exact Mass377.03
IUPAC Namemethyl (2R,3R)-2-benzamido-3-(3-bromophenyl)-3-hydroxypropanoate
SMILESCOC(=O)[C@H](NC(=O)c1ccccc1)[C@H](O)c1cccc(Br)c1
InChIInChI=1S/C17H16BrNO4/c1-23-17(22)14(15(20)12-8-5-9-13(18)10-12)19-16(21)11-6-3-2-4-7-11/h2-10,14-15,20H,1H3,(H,19,21)/t14-,15-/m1/s1
InChIKeyBFSDDOBEGLRWPX-HUUCEWRRSA-N
XLogP2.45
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.22
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-2-[(3-bromobenzoyl)amino]-2-phenylacetate
CID 40541065
methyl (2S,3S)-2-benzamido-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoate
CID 102399191
methyl (2R,3R)-2-benzamido-3-hydroxy-3-(4-phenylmethoxyphenyl)propanoate
CID 135065937
methyl 3-(3-bromophenyl)-3-hydroxy-2-(hydroxymethyl)propanoate
CID 175574442
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CID 63523704
methyl (2S)-2-[[(2R)-2-benzamido-3-methylbutanoyl]amino]-3-methylbutanoate
CID 2208900
methyl 3-hydroxy-2-[(3-hydroxybenzoyl)amino]-3-(4-methoxyphenyl)propanoate
CID 84582172
3-(3-bromophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 44630979
methyl (2S,3S)-2-benzamido-3-methylpentanoate
CID 13148833
N-[2-[1-(3-bromophenyl)ethylamino]-2-oxoethyl]benzamide
CID 42884462
(2S)-2-amino-N-[(1R)-1-(3-bromophenyl)ethyl]-2-phenylacetamide
CID 104898206
methyl (2S,3S)-3-hydroxy-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 11323754

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-2-benzamido-3-(3-bromophenyl)-3-hydroxypropanoate?
The IUPAC name of methyl (2R,3R)-2-benzamido-3-(3-bromophenyl)-3-hydroxypropanoate (CID 135065759) is methyl (2R,3R)-2-benzamido-3-(3-bromophenyl)-3-hydroxypropanoate.
What is the SMILES notation for methyl (2R,3R)-2-benzamido-3-(3-bromophenyl)-3-hydroxypropanoate?
The canonical SMILES for methyl (2R,3R)-2-benzamido-3-(3-bromophenyl)-3-hydroxypropanoate is COC(=O)[C@H](NC(=O)c1ccccc1)[C@H](O)c1cccc(Br)c1.
What is the InChIKey of methyl (2R,3R)-2-benzamido-3-(3-bromophenyl)-3-hydroxypropanoate?
The InChIKey is BFSDDOBEGLRWPX-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H16BrNO4/c1-23-17(22)14(15(20)12-8-5-9-13(18)10-12)19-16(21)11-6-3-2-4-7-11/h2-10,14-15,20H,1H3,(H,19,21)/t14-,15-/m1/s1.
What are the key properties of methyl (2R,3R)-2-benzamido-3-(3-bromophenyl)-3-hydroxypropanoate?
methyl (2R,3R)-2-benzamido-3-(3-bromophenyl)-3-hydroxypropanoate has a molecular weight of 378.22 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-2-benzamido-3-(3-bromophenyl)-3-hydroxypropanoate is sourced from PubChem (CID 135065759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).