4-[[3-(3,4-dimethoxyphenyl)-2-hydroxy-2-methylpropyl]carbamoylamino]butanoic acid

C17H26N2O6 — CID 122022063

IUPAC4-[[3-(3,4-dimethoxyphenyl)-2-hydroxy-2-methylpropyl]carbamoylamino]butanoic acid
SMILESCOc1ccc(CC(C)(O)CNC(=O)NCCCC(=O)O)cc1OC
InChIInChI=1S/C17H26N2O6/c1-17(23,11-19-16(22)18-8-4-5-15(20)21)10-12-6-7-13(24-2)14(9-12)25-3/h6-7,9,23H,4-5,8,10-11H2,1-3H3,(H,20,21)(H2,18,19,22)
InChIKeySRZDGAKPWWWQKK-UHFFFAOYSA-N
MW354.40 g/mol
LogP1.16
Rot. Bonds10

About 4-[[3-(3,4-dimethoxyphenyl)-2-hydroxy-2-methylpropyl]carbamoylamino]butanoic acid

4-[[3-(3,4-dimethoxyphenyl)-2-hydroxy-2-methylpropyl]carbamoylamino]butanoic acid (PubChem CID 122022063) has the molecular formula C17H26N2O6 and a molecular weight of 354.40 g/mol. Its IUPAC name is 4-[[3-(3,4-dimethoxyphenyl)-2-hydroxy-2-methylpropyl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[3-(3,4-dimethoxyphenyl)-2-hydroxy-2-methylpropyl]carbamoylamino]butanoic acid
PubChem CID122022063
Molecular FormulaC17H26N2O6
Molecular Weight354.40 g/mol
Exact Mass354.18
IUPAC Name4-[[3-(3,4-dimethoxyphenyl)-2-hydroxy-2-methylpropyl]carbamoylamino]butanoic acid
SMILESCOc1ccc(CC(C)(O)CNC(=O)NCCCC(=O)O)cc1OC
InChIInChI=1S/C17H26N2O6/c1-17(23,11-19-16(22)18-8-4-5-15(20)21)10-12-6-7-13(24-2)14(9-12)25-3/h6-7,9,23H,4-5,8,10-11H2,1-3H3,(H,20,21)(H2,18,19,22)
InChIKeySRZDGAKPWWWQKK-UHFFFAOYSA-N
XLogP1.16
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 51.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[3-(3,4-dimethoxyphenyl)-2-hydroxy-2-methylpropyl]carbamoylamino]butanoic acid with MolForge

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Related Compounds

2-(3,4-dimethoxyphenyl)-N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]acetamide
CID 90498248
6-[2-(4-ethoxy-3-methoxyphenyl)ethylcarbamoylamino]hexanoic acid
CID 108891543
1-[3-(3,4-dimethoxyphenyl)propyl]-3-(2-methoxyethyl)urea
CID 48559736
6-(3,4-dimethoxyphenyl)hexanoic acid
CID 4577343
3-[(3-ethoxy-4-methoxyphenyl)methylcarbamoylamino]propanoic acid
CID 122002229
4-(3,4-dimethoxyphenyl)-3-(ethylamino)-3-methylbutanoic acid
CID 65233704
N-[4-[(3,4-dimethoxyphenyl)methylamino]-4-oxobutyl]-2,2-dimethylpropanamide
CID 51338440
3-[(3,4-dimethoxyphenyl)methylamino]-2-hydroxy-2-methylpropanoic acid
CID 104643968
3-hydroxy-3-methyl-4-(3-phenylpropylcarbamoylamino)butanoic acid
CID 66001412
2-acetamido-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid
CID 4990870
4-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]butanoic acid
CID 110834525
3-(3,4-dimethoxyphenyl)-N-hexylpropanamide
CID 19220639

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3,4-dimethoxyphenyl)-2-hydroxy-2-methylpropyl]carbamoylamino]butanoic acid?
The IUPAC name of 4-[[3-(3,4-dimethoxyphenyl)-2-hydroxy-2-methylpropyl]carbamoylamino]butanoic acid (CID 122022063) is 4-[[3-(3,4-dimethoxyphenyl)-2-hydroxy-2-methylpropyl]carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[3-(3,4-dimethoxyphenyl)-2-hydroxy-2-methylpropyl]carbamoylamino]butanoic acid?
The canonical SMILES for 4-[[3-(3,4-dimethoxyphenyl)-2-hydroxy-2-methylpropyl]carbamoylamino]butanoic acid is COc1ccc(CC(C)(O)CNC(=O)NCCCC(=O)O)cc1OC.
What is the InChIKey of 4-[[3-(3,4-dimethoxyphenyl)-2-hydroxy-2-methylpropyl]carbamoylamino]butanoic acid?
The InChIKey is SRZDGAKPWWWQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O6/c1-17(23,11-19-16(22)18-8-4-5-15(20)21)10-12-6-7-13(24-2)14(9-12)25-3/h6-7,9,23H,4-5,8,10-11H2,1-3H3,(H,20,21)(H2,18,19,22).
What are the key properties of 4-[[3-(3,4-dimethoxyphenyl)-2-hydroxy-2-methylpropyl]carbamoylamino]butanoic acid?
4-[[3-(3,4-dimethoxyphenyl)-2-hydroxy-2-methylpropyl]carbamoylamino]butanoic acid has a molecular weight of 354.40 g/mol, XLogP of 1.16, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3,4-dimethoxyphenyl)-2-hydroxy-2-methylpropyl]carbamoylamino]butanoic acid is sourced from PubChem (CID 122022063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).