(2S)-2-(4-chlorophenyl)-2-[[(2R)-1,4-dioxane-2-carbonyl]amino]butanoic acid

C15H18ClNO5 — CID 125118751

IUPAC(2S)-2-(4-chlorophenyl)-2-[[(2R)-1,4-dioxane-2-carbonyl]amino]butanoic acid
SMILESCC[C@@](NC(=O)[C@H]1COCCO1)(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C15H18ClNO5/c1-2-15(14(19)20,10-3-5-11(16)6-4-10)17-13(18)12-9-21-7-8-22-12/h3-6,12H,2,7-9H2,1H3,(H,17,18)(H,19,20)/t12-,15+/m1/s1
InChIKeyQXJFWZADWNOFGE-DOMZBBRYSA-N
MW327.76 g/mol
LogP1.56
Rot. Bonds5

About (2S)-2-(4-chlorophenyl)-2-[[(2R)-1,4-dioxane-2-carbonyl]amino]butanoic acid

(2S)-2-(4-chlorophenyl)-2-[[(2R)-1,4-dioxane-2-carbonyl]amino]butanoic acid (PubChem CID 125118751) has the molecular formula C15H18ClNO5 and a molecular weight of 327.76 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-2-[[(2R)-1,4-dioxane-2-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)-2-[[(2R)-1,4-dioxane-2-carbonyl]amino]butanoic acid
PubChem CID125118751
Molecular FormulaC15H18ClNO5
Molecular Weight327.76 g/mol
Exact Mass327.09
IUPAC Name(2S)-2-(4-chlorophenyl)-2-[[(2R)-1,4-dioxane-2-carbonyl]amino]butanoic acid
SMILESCC[C@@](NC(=O)[C@H]1COCCO1)(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C15H18ClNO5/c1-2-15(14(19)20,10-3-5-11(16)6-4-10)17-13(18)12-9-21-7-8-22-12/h3-6,12H,2,7-9H2,1H3,(H,17,18)(H,19,20)/t12-,15+/m1/s1
InChIKeyQXJFWZADWNOFGE-DOMZBBRYSA-N
XLogP1.56
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.76
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-(4-chlorophenyl)-2-[[(2R)-1,4-dioxane-2-carbonyl]amino]butanoic acid with MolForge

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Related Compounds

(2R)-2-(4-chlorophenyl)-2-[[(2S)-1,4-dioxane-2-carbonyl]amino]butanoic acid
CID 125118753
2-(4-chlorophenyl)-2-[2-(oxan-4-yl)propanoylamino]butanoic acid
CID 120977923
2-(4-chlorophenyl)-2-[3-(oxan-4-yl)propanoylamino]butanoic acid
CID 120977792
2-(4-chlorophenyl)-2-[(2-cyclopropylcyclopropanecarbonyl)amino]butanoic acid
CID 120977883
2-(4-chlorophenyl)-2-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]butanoic acid
CID 120977684
N-(1-bromo-2-phenylpropan-2-yl)-1,4-dioxane-2-carboxamide
CID 105060151
2-(4-chlorophenyl)-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]butanoic acid
CID 120977798
2-(4-chlorophenyl)-2-[[1-(cyclopropanecarbonyl)piperidine-3-carbonyl]amino]butanoic acid
CID 120977777
N-[3-(aminomethyl)pentan-3-yl]-1,4-dioxane-2-carboxamide;hydrochloride
CID 119260774
(3S)-N-[3-(4-chlorophenyl)pentan-3-yl]oxane-3-carboxamide
CID 97310475
2-(4-chlorophenyl)-2-[[4-oxo-4-(propylamino)butanoyl]amino]butanoic acid
CID 120977719
2-(4-chlorophenyl)-2-[(2,5-dimethylfuran-3-carbonyl)amino]butanoic acid
CID 120977808

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)-2-[[(2R)-1,4-dioxane-2-carbonyl]amino]butanoic acid?
The IUPAC name of (2S)-2-(4-chlorophenyl)-2-[[(2R)-1,4-dioxane-2-carbonyl]amino]butanoic acid (CID 125118751) is (2S)-2-(4-chlorophenyl)-2-[[(2R)-1,4-dioxane-2-carbonyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)-2-[[(2R)-1,4-dioxane-2-carbonyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-(4-chlorophenyl)-2-[[(2R)-1,4-dioxane-2-carbonyl]amino]butanoic acid is CC[C@@](NC(=O)[C@H]1COCCO1)(C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-(4-chlorophenyl)-2-[[(2R)-1,4-dioxane-2-carbonyl]amino]butanoic acid?
The InChIKey is QXJFWZADWNOFGE-DOMZBBRYSA-N. The full InChI is InChI=1S/C15H18ClNO5/c1-2-15(14(19)20,10-3-5-11(16)6-4-10)17-13(18)12-9-21-7-8-22-12/h3-6,12H,2,7-9H2,1H3,(H,17,18)(H,19,20)/t12-,15+/m1/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)-2-[[(2R)-1,4-dioxane-2-carbonyl]amino]butanoic acid?
(2S)-2-(4-chlorophenyl)-2-[[(2R)-1,4-dioxane-2-carbonyl]amino]butanoic acid has a molecular weight of 327.76 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)-2-[[(2R)-1,4-dioxane-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 125118751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).