3-hydroxy-3-methyl-4-[(4-methylthiophene-3-carbonyl)amino]butanoic acid

C11H15NO4S — CID 79802959

IUPAC3-hydroxy-3-methyl-4-[(4-methylthiophene-3-carbonyl)amino]butanoic acid
SMILESCc1cscc1C(=O)NCC(C)(O)CC(=O)O
InChIInChI=1S/C11H15NO4S/c1-7-4-17-5-8(7)10(15)12-6-11(2,16)3-9(13)14/h4-5,16H,3,6H2,1-2H3,(H,12,15)(H,13,14)
InChIKeyRWDHRGGTYCWJCE-UHFFFAOYSA-N
MW257.31 g/mol
LogP1.01
Rot. Bonds5

About 3-hydroxy-3-methyl-4-[(4-methylthiophene-3-carbonyl)amino]butanoic acid

3-hydroxy-3-methyl-4-[(4-methylthiophene-3-carbonyl)amino]butanoic acid (PubChem CID 79802959) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-4-[(4-methylthiophene-3-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-methyl-4-[(4-methylthiophene-3-carbonyl)amino]butanoic acid
PubChem CID79802959
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name3-hydroxy-3-methyl-4-[(4-methylthiophene-3-carbonyl)amino]butanoic acid
SMILESCc1cscc1C(=O)NCC(C)(O)CC(=O)O
InChIInChI=1S/C11H15NO4S/c1-7-4-17-5-8(7)10(15)12-6-11(2,16)3-9(13)14/h4-5,16H,3,6H2,1-2H3,(H,12,15)(H,13,14)
InChIKeyRWDHRGGTYCWJCE-UHFFFAOYSA-N
XLogP1.01
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-hydroxy-3-methyl-4-(thiophene-3-carbonylamino)butanoic acid
CID 66000914
4-[(2,5-dichlorothiophene-3-carbonyl)amino]-3-hydroxy-3-methylbutanoic acid
CID 107959662
2-methyl-5-[(4-methylthiophene-3-carbonyl)amino]pentanoic acid
CID 104682724
3-hydroxy-4-[(2-methoxy-5-methylbenzoyl)amino]-3-methylbutanoic acid
CID 66001346
N-tert-butyl-4-methylthiophene-3-carboxamide
CID 79770886
4-[(3-ethyl-6-methylpyridazine-4-carbonyl)amino]-3-hydroxy-3-methylbutanoic acid
CID 104669767
N-(4-chlorobutyl)-4-methylthiophene-3-carboxamide
CID 106845248
N-(4-aminobutyl)-4-methylthiophene-3-carboxamide
CID 79802509
3-hydroxy-3-methyl-4-[[2-(2-methylphenyl)acetyl]amino]butanoic acid
CID 66002915
2-[2-[[(4-methylthiophene-3-carbonyl)amino]methyl]phenyl]acetic acid
CID 81317829
4-[(4-fluorobenzoyl)amino]-3-hydroxy-3-methylbutanoic acid
CID 66000907
4-[(4-carbamoylbenzoyl)amino]-3-hydroxy-3-methylbutanoic acid
CID 66003486

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-4-[(4-methylthiophene-3-carbonyl)amino]butanoic acid?
The IUPAC name of 3-hydroxy-3-methyl-4-[(4-methylthiophene-3-carbonyl)amino]butanoic acid (CID 79802959) is 3-hydroxy-3-methyl-4-[(4-methylthiophene-3-carbonyl)amino]butanoic acid.
What is the SMILES notation for 3-hydroxy-3-methyl-4-[(4-methylthiophene-3-carbonyl)amino]butanoic acid?
The canonical SMILES for 3-hydroxy-3-methyl-4-[(4-methylthiophene-3-carbonyl)amino]butanoic acid is Cc1cscc1C(=O)NCC(C)(O)CC(=O)O.
What is the InChIKey of 3-hydroxy-3-methyl-4-[(4-methylthiophene-3-carbonyl)amino]butanoic acid?
The InChIKey is RWDHRGGTYCWJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-7-4-17-5-8(7)10(15)12-6-11(2,16)3-9(13)14/h4-5,16H,3,6H2,1-2H3,(H,12,15)(H,13,14).
What are the key properties of 3-hydroxy-3-methyl-4-[(4-methylthiophene-3-carbonyl)amino]butanoic acid?
3-hydroxy-3-methyl-4-[(4-methylthiophene-3-carbonyl)amino]butanoic acid has a molecular weight of 257.31 g/mol, XLogP of 1.01, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methyl-4-[(4-methylthiophene-3-carbonyl)amino]butanoic acid is sourced from PubChem (CID 79802959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).