4-hydroxy-4-(3-methoxyphenyl)-2-methyl-2-(methylcarbamoyl)butanoic acid

C14H19NO5 — CID 114900161

IUPAC4-hydroxy-4-(3-methoxyphenyl)-2-methyl-2-(methylcarbamoyl)butanoic acid
SMILESCNC(=O)C(C)(CC(O)c1cccc(OC)c1)C(=O)O
InChIInChI=1S/C14H19NO5/c1-14(13(18)19,12(17)15-2)8-11(16)9-5-4-6-10(7-9)20-3/h4-7,11,16H,8H2,1-3H3,(H,15,17)(H,18,19)
InChIKeyNJPXHXFVBIPHDG-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.96
Rot. Bonds6

About 4-hydroxy-4-(3-methoxyphenyl)-2-methyl-2-(methylcarbamoyl)butanoic acid

4-hydroxy-4-(3-methoxyphenyl)-2-methyl-2-(methylcarbamoyl)butanoic acid (PubChem CID 114900161) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is 4-hydroxy-4-(3-methoxyphenyl)-2-methyl-2-(methylcarbamoyl)butanoic acid.

Molecular Properties

Compound Name4-hydroxy-4-(3-methoxyphenyl)-2-methyl-2-(methylcarbamoyl)butanoic acid
PubChem CID114900161
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name4-hydroxy-4-(3-methoxyphenyl)-2-methyl-2-(methylcarbamoyl)butanoic acid
SMILESCNC(=O)C(C)(CC(O)c1cccc(OC)c1)C(=O)O
InChIInChI=1S/C14H19NO5/c1-14(13(18)19,12(17)15-2)8-11(16)9-5-4-6-10(7-9)20-3/h4-7,11,16H,8H2,1-3H3,(H,15,17)(H,18,19)
InChIKeyNJPXHXFVBIPHDG-UHFFFAOYSA-N
XLogP0.96
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(3-methoxyphenyl)-3,3-dimethylbutan-1-ol
CID 63892362
[1-hydroxy-1-(3-methoxyphenyl)-4,4-dimethylpentan-3-yl]carbamic acid
CID 69108132
[(2R)-2-hydroxy-2-(3-methoxyphenyl)ethyl] 2,2-dimethylpropanoate
CID 135065936
(4R)-4-hydroxy-4-(3-methoxyphenyl)butan-2-one
CID 101411477
methyl N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]carbamate
CID 110663358
(2R)-3-(2,2-dimethylpropanoylamino)-2-(3-methoxyphenyl)propanoic acid
CID 97262837
methyl 4-hydroxy-4-(3-methoxyphenyl)butanoate
CID 60732490
2,2-bis(3-methoxyphenyl)acetic acid
CID 67016131
N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-(methylamino)acetamide
CID 119765490
(2S)-2-[[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]-3,3-dimethylbutanamide
CID 111750584
N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-4,4-dimethylpentanamide
CID 111437211
1-(2-tert-butylphenyl)-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]urea
CID 111116768

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-(3-methoxyphenyl)-2-methyl-2-(methylcarbamoyl)butanoic acid?
The IUPAC name of 4-hydroxy-4-(3-methoxyphenyl)-2-methyl-2-(methylcarbamoyl)butanoic acid (CID 114900161) is 4-hydroxy-4-(3-methoxyphenyl)-2-methyl-2-(methylcarbamoyl)butanoic acid.
What is the SMILES notation for 4-hydroxy-4-(3-methoxyphenyl)-2-methyl-2-(methylcarbamoyl)butanoic acid?
The canonical SMILES for 4-hydroxy-4-(3-methoxyphenyl)-2-methyl-2-(methylcarbamoyl)butanoic acid is CNC(=O)C(C)(CC(O)c1cccc(OC)c1)C(=O)O.
What is the InChIKey of 4-hydroxy-4-(3-methoxyphenyl)-2-methyl-2-(methylcarbamoyl)butanoic acid?
The InChIKey is NJPXHXFVBIPHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-14(13(18)19,12(17)15-2)8-11(16)9-5-4-6-10(7-9)20-3/h4-7,11,16H,8H2,1-3H3,(H,15,17)(H,18,19).
What are the key properties of 4-hydroxy-4-(3-methoxyphenyl)-2-methyl-2-(methylcarbamoyl)butanoic acid?
4-hydroxy-4-(3-methoxyphenyl)-2-methyl-2-(methylcarbamoyl)butanoic acid has a molecular weight of 281.31 g/mol, XLogP of 0.96, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-(3-methoxyphenyl)-2-methyl-2-(methylcarbamoyl)butanoic acid is sourced from PubChem (CID 114900161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).