3-[(3,5-dimethoxy-4-propan-2-ylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid

C16H24N2O6 — CID 122089146

IUPAC3-[(3,5-dimethoxy-4-propan-2-ylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCOc1cc(NC(=O)NCC(C)(O)C(=O)O)cc(OC)c1C(C)C
InChIInChI=1S/C16H24N2O6/c1-9(2)13-11(23-4)6-10(7-12(13)24-5)18-15(21)17-8-16(3,22)14(19)20/h6-7,9,22H,8H2,1-5H3,(H,19,20)(H2,17,18,21)
InChIKeyLSYIJOWEASYOIW-UHFFFAOYSA-N
MW340.38 g/mol
LogP1.78
Rot. Bonds7

About 3-[(3,5-dimethoxy-4-propan-2-ylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid

3-[(3,5-dimethoxy-4-propan-2-ylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid (PubChem CID 122089146) has the molecular formula C16H24N2O6 and a molecular weight of 340.38 g/mol. Its IUPAC name is 3-[(3,5-dimethoxy-4-propan-2-ylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(3,5-dimethoxy-4-propan-2-ylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
PubChem CID122089146
Molecular FormulaC16H24N2O6
Molecular Weight340.38 g/mol
Exact Mass340.16
IUPAC Name3-[(3,5-dimethoxy-4-propan-2-ylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCOc1cc(NC(=O)NCC(C)(O)C(=O)O)cc(OC)c1C(C)C
InChIInChI=1S/C16H24N2O6/c1-9(2)13-11(23-4)6-10(7-12(13)24-5)18-15(21)17-8-16(3,22)14(19)20/h6-7,9,22H,8H2,1-5H3,(H,19,20)(H2,17,18,21)
InChIKeyLSYIJOWEASYOIW-UHFFFAOYSA-N
XLogP1.78
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66177412
2-hydroxy-2-methyl-3-[(4-propan-2-ylphenyl)carbamoylamino]propanoic acid
CID 66174047
2-hydroxy-2-methyl-3-[(3-methyl-4-propan-2-yloxyphenyl)carbamoylamino]propanoic acid
CID 122085546
3-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 107576263
3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 107576403
3-[[4-chloro-3-(difluoromethoxy)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122089193
3-[(4-butan-2-yloxyphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122077710
2-hydroxy-3-[(4-methoxycarbonyl-3-methylphenyl)carbamoylamino]-2-methylpropanoic acid
CID 122079365
2-hydroxy-2-methyl-3-[(2-propan-2-yloxyphenyl)carbamoylamino]propanoic acid
CID 122076220
2-hydroxy-3-[(2-methoxy-2-oxoethyl)carbamoylamino]-2-methylpropanoic acid
CID 66173456
3-[(5-fluoro-3-pyridinyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 114254271
3-[(3-chloro-4-propoxyphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122077131

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethoxy-4-propan-2-ylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[(3,5-dimethoxy-4-propan-2-ylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid (CID 122089146) is 3-[(3,5-dimethoxy-4-propan-2-ylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[(3,5-dimethoxy-4-propan-2-ylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[(3,5-dimethoxy-4-propan-2-ylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid is COc1cc(NC(=O)NCC(C)(O)C(=O)O)cc(OC)c1C(C)C.
What is the InChIKey of 3-[(3,5-dimethoxy-4-propan-2-ylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is LSYIJOWEASYOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O6/c1-9(2)13-11(23-4)6-10(7-12(13)24-5)18-15(21)17-8-16(3,22)14(19)20/h6-7,9,22H,8H2,1-5H3,(H,19,20)(H2,17,18,21).
What are the key properties of 3-[(3,5-dimethoxy-4-propan-2-ylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
3-[(3,5-dimethoxy-4-propan-2-ylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 340.38 g/mol, XLogP of 1.78, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethoxy-4-propan-2-ylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 122089146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).