(2R)-2-benzyl-3-[[(2R)-1,4-dioxane-2-carbonyl]amino]propanoic acid

C15H19NO5 — CID 125119461

IUPAC(2R)-2-benzyl-3-[[(2R)-1,4-dioxane-2-carbonyl]amino]propanoic acid
SMILESO=C(O)[C@@H](CNC(=O)[C@H]1COCCO1)Cc1ccccc1
InChIInChI=1S/C15H19NO5/c17-14(13-10-20-6-7-21-13)16-9-12(15(18)19)8-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,(H,16,17)(H,18,19)/t12-,13-/m1/s1
InChIKeyQLEZHKKAALPOSH-CHWSQXEVSA-N
MW293.32 g/mol
LogP0.46
Rot. Bonds6

About (2R)-2-benzyl-3-[[(2R)-1,4-dioxane-2-carbonyl]amino]propanoic acid

(2R)-2-benzyl-3-[[(2R)-1,4-dioxane-2-carbonyl]amino]propanoic acid (PubChem CID 125119461) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is (2R)-2-benzyl-3-[[(2R)-1,4-dioxane-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-benzyl-3-[[(2R)-1,4-dioxane-2-carbonyl]amino]propanoic acid
PubChem CID125119461
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name(2R)-2-benzyl-3-[[(2R)-1,4-dioxane-2-carbonyl]amino]propanoic acid
SMILESO=C(O)[C@@H](CNC(=O)[C@H]1COCCO1)Cc1ccccc1
InChIInChI=1S/C15H19NO5/c17-14(13-10-20-6-7-21-13)16-9-12(15(18)19)8-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,(H,16,17)(H,18,19)/t12-,13-/m1/s1
InChIKeyQLEZHKKAALPOSH-CHWSQXEVSA-N
XLogP0.46
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[[(2R)-1,4-dioxane-2-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 125153012
(2R)-2-benzyl-3-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]propanoic acid
CID 124692134
N-phenylmethoxy-1,4-dioxane-2-carboxamide
CID 60756176
N-[2-(4-aminophenyl)-2-hydroxyethyl]-1,4-dioxane-2-carboxamide
CID 62798499
N-phenyl-1,4-dioxane-2-carboxamide
CID 47176768
(2S)-N-phenyl-1,4-dioxane-2-carboxamide
CID 39885866
(2R)-N-[(1S)-2-(4-fluorophenyl)-1-phenylethyl]-1,4-dioxane-2-carboxamide
CID 95231724
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,4-dioxane-2-carboxamide
CID 75461042
(2S)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,4-dioxane-2-carboxamide
CID 94160517
N-[[3-(aminomethyl)phenyl]methyl]-1,4-dioxane-2-carboxamide
CID 62797794
(2S)-N-(pyridin-3-ylmethyl)-1,4-dioxane-2-carboxamide
CID 39890239
N-(2,3-dihydroxypropyl)-1,4-dioxane-2-carboxamide
CID 66175400

Frequently Asked Questions

What is the IUPAC name of (2R)-2-benzyl-3-[[(2R)-1,4-dioxane-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2R)-2-benzyl-3-[[(2R)-1,4-dioxane-2-carbonyl]amino]propanoic acid (CID 125119461) is (2R)-2-benzyl-3-[[(2R)-1,4-dioxane-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-benzyl-3-[[(2R)-1,4-dioxane-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-benzyl-3-[[(2R)-1,4-dioxane-2-carbonyl]amino]propanoic acid is O=C(O)[C@@H](CNC(=O)[C@H]1COCCO1)Cc1ccccc1.
What is the InChIKey of (2R)-2-benzyl-3-[[(2R)-1,4-dioxane-2-carbonyl]amino]propanoic acid?
The InChIKey is QLEZHKKAALPOSH-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H19NO5/c17-14(13-10-20-6-7-21-13)16-9-12(15(18)19)8-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,(H,16,17)(H,18,19)/t12-,13-/m1/s1.
What are the key properties of (2R)-2-benzyl-3-[[(2R)-1,4-dioxane-2-carbonyl]amino]propanoic acid?
(2R)-2-benzyl-3-[[(2R)-1,4-dioxane-2-carbonyl]amino]propanoic acid has a molecular weight of 293.32 g/mol, XLogP of 0.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-benzyl-3-[[(2R)-1,4-dioxane-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 125119461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).