3-[(4-butoxy-2-methylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid

C16H24N2O5 — CID 122077403

IUPAC3-[(4-butoxy-2-methylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCCCCOc1ccc(NC(=O)NCC(C)(O)C(=O)O)c(C)c1
InChIInChI=1S/C16H24N2O5/c1-4-5-8-23-12-6-7-13(11(2)9-12)18-15(21)17-10-16(3,22)14(19)20/h6-7,9,22H,4-5,8,10H2,1-3H3,(H,19,20)(H2,17,18,21)
InChIKeyTYGUHAQYTUULAN-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.13
Rot. Bonds8

About 3-[(4-butoxy-2-methylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid

3-[(4-butoxy-2-methylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid (PubChem CID 122077403) has the molecular formula C16H24N2O5 and a molecular weight of 324.38 g/mol. Its IUPAC name is 3-[(4-butoxy-2-methylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(4-butoxy-2-methylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
PubChem CID122077403
Molecular FormulaC16H24N2O5
Molecular Weight324.38 g/mol
Exact Mass324.17
IUPAC Name3-[(4-butoxy-2-methylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCCCCOc1ccc(NC(=O)NCC(C)(O)C(=O)O)c(C)c1
InChIInChI=1S/C16H24N2O5/c1-4-5-8-23-12-6-7-13(11(2)9-12)18-15(21)17-10-16(3,22)14(19)20/h6-7,9,22H,4-5,8,10H2,1-3H3,(H,19,20)(H2,17,18,21)
InChIKeyTYGUHAQYTUULAN-UHFFFAOYSA-N
XLogP2.13
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-butoxy-2-methylanilino)-2,2-dimethyl-4-oxobutanoic acid
CID 119133688
2-hydroxy-2-methyl-3-[(4-methyl-2-propoxyphenyl)carbamoylamino]propanoic acid
CID 122076852
1-(4-ethoxy-2-methylphenyl)-3-(2-hydroxy-2-phenylpropyl)urea
CID 111335622
2-hydroxy-2-methyl-3-[(4-propoxyphenyl)carbamoylamino]propanoic acid
CID 66174903
tert-butyl N-(4-butoxy-2-methylphenyl)carbamate
CID 140675962
1-(4-butoxy-2-methylphenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
CID 60554085
1-(4-butoxy-2-methylphenyl)-3-[(4-fluorophenyl)methyl]urea
CID 60554481
1-(2-hydroxyethyl)-3-(2-methyl-4-propoxyphenyl)urea
CID 47326596
(2-methyl-4-propoxyphenyl)carbamic acid
CID 118108315
3-[(2-ethoxy-4-methylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122076836
(2R)-2-[(4-butoxy-2-methylphenyl)carbamoylamino]-N-ethylpropanamide
CID 95280435
(2S)-2-[(4-butoxy-2-methylphenyl)carbamoylamino]-N-ethylpropanamide
CID 95280434

Frequently Asked Questions

What is the IUPAC name of 3-[(4-butoxy-2-methylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[(4-butoxy-2-methylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid (CID 122077403) is 3-[(4-butoxy-2-methylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[(4-butoxy-2-methylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[(4-butoxy-2-methylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid is CCCCOc1ccc(NC(=O)NCC(C)(O)C(=O)O)c(C)c1.
What is the InChIKey of 3-[(4-butoxy-2-methylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is TYGUHAQYTUULAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O5/c1-4-5-8-23-12-6-7-13(11(2)9-12)18-15(21)17-10-16(3,22)14(19)20/h6-7,9,22H,4-5,8,10H2,1-3H3,(H,19,20)(H2,17,18,21).
What are the key properties of 3-[(4-butoxy-2-methylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
3-[(4-butoxy-2-methylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 324.38 g/mol, XLogP of 2.13, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-butoxy-2-methylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 122077403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).