(2R,3S)-2-(benzamidomethyl)-3-(4H-1,3-benzodioxin-5-yl)-3-hydroxypropanoic acid

C19H19NO6 — CID 175181080

IUPAC(2R,3S)-2-(benzamidomethyl)-3-(4H-1,3-benzodioxin-5-yl)-3-hydroxypropanoic acid
SMILESO=C(NCC(C(=O)O)[C@H](O)c1cccc2c1COCO2)c1ccccc1
InChIInChI=1S/C19H19NO6/c21-17(13-7-4-8-16-15(13)10-25-11-26-16)14(19(23)24)9-20-18(22)12-5-2-1-3-6-12/h1-8,14,17,21H,9-11H2,(H,20,22)(H,23,24)/t14?,17-/m1/s1
InChIKeyGBJYHBNDTXSOPF-FBMWCMRBSA-N
MW357.36 g/mol
LogP1.72
Rot. Bonds6

About (2R,3S)-2-(benzamidomethyl)-3-(4H-1,3-benzodioxin-5-yl)-3-hydroxypropanoic acid

(2R,3S)-2-(benzamidomethyl)-3-(4H-1,3-benzodioxin-5-yl)-3-hydroxypropanoic acid (PubChem CID 175181080) has the molecular formula C19H19NO6 and a molecular weight of 357.36 g/mol. Its IUPAC name is (2R,3S)-2-(benzamidomethyl)-3-(4H-1,3-benzodioxin-5-yl)-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R,3S)-2-(benzamidomethyl)-3-(4H-1,3-benzodioxin-5-yl)-3-hydroxypropanoic acid
PubChem CID175181080
Molecular FormulaC19H19NO6
Molecular Weight357.36 g/mol
Exact Mass357.12
IUPAC Name(2R,3S)-2-(benzamidomethyl)-3-(4H-1,3-benzodioxin-5-yl)-3-hydroxypropanoic acid
SMILESO=C(NCC(C(=O)O)[C@H](O)c1cccc2c1COCO2)c1ccccc1
InChIInChI=1S/C19H19NO6/c21-17(13-7-4-8-16-15(13)10-25-11-26-16)14(19(23)24)9-20-18(22)12-5-2-1-3-6-12/h1-8,14,17,21H,9-11H2,(H,20,22)(H,23,24)/t14?,17-/m1/s1
InChIKeyGBJYHBNDTXSOPF-FBMWCMRBSA-N
XLogP1.72
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3S)-2-(benzamidomethyl)-4,4,4-trifluoro-3-hydroxybutanoic acid
CID 68982145
(2R,3S)-2-(benzamidomethyl)-3-(4-bromophenyl)-3-hydroxypropanoic acid
CID 175172319
2-[(1,3-benzodioxole-5-carbonylamino)methyl]-3-methylbutanoic acid
CID 65220302
N-(2H-chromen-3-ylmethyl)benzamide
CID 154710312
N-[(2S)-2-hydroxy-2-phenylethyl]benzamide
CID 6542363
3-benzamido-2-(2-chlorophenyl)propanoic acid
CID 170945297
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]benzamide
CID 119099537
ethyl (3S)-2-(benzamidomethyl)-3-hydroxy-3-phenylpropanoate
CID 102585176
bis((3R)-4-benzamido-3-hydroxybutanoate);hydron
CID 139147917
N-(3-amino-2-methyl-3-sulfanylidenepropyl)benzamide
CID 62668191
N-[(2S,3R)-2-(hydrazinecarbonyl)-3-hydroxybutyl]benzamide
CID 11149400
N-(2-methylpropyl)-4-(4-phenylphenyl)benzamide
CID 145125410

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(benzamidomethyl)-3-(4H-1,3-benzodioxin-5-yl)-3-hydroxypropanoic acid?
The IUPAC name of (2R,3S)-2-(benzamidomethyl)-3-(4H-1,3-benzodioxin-5-yl)-3-hydroxypropanoic acid (CID 175181080) is (2R,3S)-2-(benzamidomethyl)-3-(4H-1,3-benzodioxin-5-yl)-3-hydroxypropanoic acid.
What is the SMILES notation for (2R,3S)-2-(benzamidomethyl)-3-(4H-1,3-benzodioxin-5-yl)-3-hydroxypropanoic acid?
The canonical SMILES for (2R,3S)-2-(benzamidomethyl)-3-(4H-1,3-benzodioxin-5-yl)-3-hydroxypropanoic acid is O=C(NCC(C(=O)O)[C@H](O)c1cccc2c1COCO2)c1ccccc1.
What is the InChIKey of (2R,3S)-2-(benzamidomethyl)-3-(4H-1,3-benzodioxin-5-yl)-3-hydroxypropanoic acid?
The InChIKey is GBJYHBNDTXSOPF-FBMWCMRBSA-N. The full InChI is InChI=1S/C19H19NO6/c21-17(13-7-4-8-16-15(13)10-25-11-26-16)14(19(23)24)9-20-18(22)12-5-2-1-3-6-12/h1-8,14,17,21H,9-11H2,(H,20,22)(H,23,24)/t14?,17-/m1/s1.
What are the key properties of (2R,3S)-2-(benzamidomethyl)-3-(4H-1,3-benzodioxin-5-yl)-3-hydroxypropanoic acid?
(2R,3S)-2-(benzamidomethyl)-3-(4H-1,3-benzodioxin-5-yl)-3-hydroxypropanoic acid has a molecular weight of 357.36 g/mol, XLogP of 1.72, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(benzamidomethyl)-3-(4H-1,3-benzodioxin-5-yl)-3-hydroxypropanoic acid is sourced from PubChem (CID 175181080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).