bis((3R)-4-benzamido-3-hydroxybutanoate);hydron

C22H26N2O8 — CID 139147917

IUPACbis((3R)-4-benzamido-3-hydroxybutanoate);hydron
SMILESO=C([O-])C[C@@H](O)CNC(=O)c1ccccc1.O=C([O-])C[C@@H](O)CNC(=O)c1ccccc1.[H+].[H+]
InChIInChI=1S/2C11H13NO4/c2*13-9(6-10(14)15)7-12-11(16)8-4-2-1-3-5-8/h2*1-5,9,13H,6-7H2,(H,12,16)(H,14,15)/t2*9-/m11/s1
InChIKeySDYPMCGGCOTFSW-USJXWOKUSA-N
MW446.46 g/mol
LogP-1.94
Rot. Bonds10

About bis((3R)-4-benzamido-3-hydroxybutanoate);hydron

bis((3R)-4-benzamido-3-hydroxybutanoate);hydron (PubChem CID 139147917) has the molecular formula C22H26N2O8 and a molecular weight of 446.46 g/mol. Its IUPAC name is bis((3R)-4-benzamido-3-hydroxybutanoate);hydron.

Molecular Properties

Compound Namebis((3R)-4-benzamido-3-hydroxybutanoate);hydron
PubChem CID139147917
Molecular FormulaC22H26N2O8
Molecular Weight446.46 g/mol
Exact Mass446.17
IUPAC Namebis((3R)-4-benzamido-3-hydroxybutanoate);hydron
SMILESO=C([O-])C[C@@H](O)CNC(=O)c1ccccc1.O=C([O-])C[C@@H](O)CNC(=O)c1ccccc1.[H+].[H+]
InChIInChI=1S/2C11H13NO4/c2*13-9(6-10(14)15)7-12-11(16)8-4-2-1-3-5-8/h2*1-5,9,13H,6-7H2,(H,12,16)(H,14,15)/t2*9-/m11/s1
InChIKeySDYPMCGGCOTFSW-USJXWOKUSA-N
XLogP-1.94
TPSA178.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 5-1.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

4-benzoyl-N-[(2S)-2-hydroxy-4-(hydroxyamino)-4-oxobutyl]benzamide
CID 87793057
N-[(2S)-2-hydroxy-2-phenylethyl]benzamide
CID 6542363
4-benzamido-3-methylbutanoic acid
CID 81064617
N-(4-amino-2-hydroxy-4-oxobutyl)-4-(4-phenylbuta-1,3-diynyl)benzamide
CID 87991245
methyl (2R)-3-benzamido-2-hydroxypropanoate
CID 100946416
N-[3-(N,4-dimethylanilino)-2-hydroxypropyl]benzamide
CID 23317221
(2S,3S)-2-(benzamidomethyl)-4,4,4-trifluoro-3-hydroxybutanoic acid
CID 68982145
N-[(2S)-2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]benzamide
CID 52503690
N-(2-hydroxypropyl)-4-phenylbenzamide
CID 43391038
N-ethylbenzamide
CID 160772566
(3S)-4-[[4-(1-benzofuran-2-yl)benzoyl]amino]-3-hydroxybutanoic acid
CID 22093535
N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]benzamide
CID 100724295

Frequently Asked Questions

What is the IUPAC name of bis((3R)-4-benzamido-3-hydroxybutanoate);hydron?
The IUPAC name of bis((3R)-4-benzamido-3-hydroxybutanoate);hydron (CID 139147917) is bis((3R)-4-benzamido-3-hydroxybutanoate);hydron.
What is the SMILES notation for bis((3R)-4-benzamido-3-hydroxybutanoate);hydron?
The canonical SMILES for bis((3R)-4-benzamido-3-hydroxybutanoate);hydron is O=C([O-])C[C@@H](O)CNC(=O)c1ccccc1.O=C([O-])C[C@@H](O)CNC(=O)c1ccccc1.[H+].[H+].
What is the InChIKey of bis((3R)-4-benzamido-3-hydroxybutanoate);hydron?
The InChIKey is SDYPMCGGCOTFSW-USJXWOKUSA-N. The full InChI is InChI=1S/2C11H13NO4/c2*13-9(6-10(14)15)7-12-11(16)8-4-2-1-3-5-8/h2*1-5,9,13H,6-7H2,(H,12,16)(H,14,15)/t2*9-/m11/s1.
What are the key properties of bis((3R)-4-benzamido-3-hydroxybutanoate);hydron?
bis((3R)-4-benzamido-3-hydroxybutanoate);hydron has a molecular weight of 446.46 g/mol, XLogP of -1.94, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis((3R)-4-benzamido-3-hydroxybutanoate);hydron is sourced from PubChem (CID 139147917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).