3-[(5-tert-butyl-3-methoxycarbonylthiophen-2-yl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid

C15H22N2O6S — CID 122084654

IUPAC3-[(5-tert-butyl-3-methoxycarbonylthiophen-2-yl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCOC(=O)c1cc(C(C)(C)C)sc1NC(=O)NCC(C)(O)C(=O)O
InChIInChI=1S/C15H22N2O6S/c1-14(2,3)9-6-8(11(18)23-5)10(24-9)17-13(21)16-7-15(4,22)12(19)20/h6,22H,7H2,1-5H3,(H,19,20)(H2,16,17,21)
InChIKeyFXHOYXXKQQZVKT-UHFFFAOYSA-N
MW358.42 g/mol
LogP1.79
Rot. Bonds5

About 3-[(5-tert-butyl-3-methoxycarbonylthiophen-2-yl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid

3-[(5-tert-butyl-3-methoxycarbonylthiophen-2-yl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid (PubChem CID 122084654) has the molecular formula C15H22N2O6S and a molecular weight of 358.42 g/mol. Its IUPAC name is 3-[(5-tert-butyl-3-methoxycarbonylthiophen-2-yl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(5-tert-butyl-3-methoxycarbonylthiophen-2-yl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
PubChem CID122084654
Molecular FormulaC15H22N2O6S
Molecular Weight358.42 g/mol
Exact Mass358.12
IUPAC Name3-[(5-tert-butyl-3-methoxycarbonylthiophen-2-yl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCOC(=O)c1cc(C(C)(C)C)sc1NC(=O)NCC(C)(O)C(=O)O
InChIInChI=1S/C15H22N2O6S/c1-14(2,3)9-6-8(11(18)23-5)10(24-9)17-13(21)16-7-15(4,22)12(19)20/h6,22H,7H2,1-5H3,(H,19,20)(H2,16,17,21)
InChIKeyFXHOYXXKQQZVKT-UHFFFAOYSA-N
XLogP1.79
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-[(5-tert-butyl-3-methoxycarbonylthiophen-2-yl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid with MolForge

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Related Compounds

2-hydroxy-3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoylamino]-2-methylpropanoic acid
CID 122078608
2-hydroxy-3-[(4-methoxycarbonyl-3-methylphenyl)carbamoylamino]-2-methylpropanoic acid
CID 122079365
3-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122087605
1-[(5-tert-butyl-3-methoxycarbonylthiophen-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122084658
3-[(3,5-dimethoxy-4-propan-2-ylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122089146
3-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66177412
3-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 107576263
2-hydroxy-3-[(2-methoxy-2-oxoethyl)carbamoylamino]-2-methylpropanoic acid
CID 66173456
3-[(2-ethoxycarbonyl-1-benzothiophen-5-yl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122076175
3-[[2-(tert-butylcarbamoyl)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122079913
3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 107576403
3-[(2,5-dibromophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66176576

Frequently Asked Questions

What is the IUPAC name of 3-[(5-tert-butyl-3-methoxycarbonylthiophen-2-yl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[(5-tert-butyl-3-methoxycarbonylthiophen-2-yl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid (CID 122084654) is 3-[(5-tert-butyl-3-methoxycarbonylthiophen-2-yl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[(5-tert-butyl-3-methoxycarbonylthiophen-2-yl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[(5-tert-butyl-3-methoxycarbonylthiophen-2-yl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid is COC(=O)c1cc(C(C)(C)C)sc1NC(=O)NCC(C)(O)C(=O)O.
What is the InChIKey of 3-[(5-tert-butyl-3-methoxycarbonylthiophen-2-yl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is FXHOYXXKQQZVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O6S/c1-14(2,3)9-6-8(11(18)23-5)10(24-9)17-13(21)16-7-15(4,22)12(19)20/h6,22H,7H2,1-5H3,(H,19,20)(H2,16,17,21).
What are the key properties of 3-[(5-tert-butyl-3-methoxycarbonylthiophen-2-yl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
3-[(5-tert-butyl-3-methoxycarbonylthiophen-2-yl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 358.42 g/mol, XLogP of 1.79, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-tert-butyl-3-methoxycarbonylthiophen-2-yl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 122084654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).