3-hydroxy-3-methyl-4-(thiophene-3-carbonylamino)butanoic acid

C10H13NO4S — CID 66000914

IUPAC3-hydroxy-3-methyl-4-(thiophene-3-carbonylamino)butanoic acid
SMILESCC(O)(CNC(=O)c1ccsc1)CC(=O)O
InChIInChI=1S/C10H13NO4S/c1-10(15,4-8(12)13)6-11-9(14)7-2-3-16-5-7/h2-3,5,15H,4,6H2,1H3,(H,11,14)(H,12,13)
InChIKeyLKLMIVVXWHTWFJ-UHFFFAOYSA-N
MW243.28 g/mol
LogP0.70
Rot. Bonds5

About 3-hydroxy-3-methyl-4-(thiophene-3-carbonylamino)butanoic acid

3-hydroxy-3-methyl-4-(thiophene-3-carbonylamino)butanoic acid (PubChem CID 66000914) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-4-(thiophene-3-carbonylamino)butanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-methyl-4-(thiophene-3-carbonylamino)butanoic acid
PubChem CID66000914
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC Name3-hydroxy-3-methyl-4-(thiophene-3-carbonylamino)butanoic acid
SMILESCC(O)(CNC(=O)c1ccsc1)CC(=O)O
InChIInChI=1S/C10H13NO4S/c1-10(15,4-8(12)13)6-11-9(14)7-2-3-16-5-7/h2-3,5,15H,4,6H2,1H3,(H,11,14)(H,12,13)
InChIKeyLKLMIVVXWHTWFJ-UHFFFAOYSA-N
XLogP0.70
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-hydroxy-2-methylpropyl)thiophene-3-carboxamide
CID 65110228
N-(2-hydroxy-2,4-dimethylpentyl)thiophene-3-carboxamide
CID 66179515
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)thiophene-3-carboxamide
CID 90522939
N-(2-hydroxy-2-methyl-4-phenylbutyl)thiophene-3-carboxamide
CID 52992676
N-(2-hydroxy-2,5-dimethylhexyl)thiophene-3-carboxamide
CID 111485327
N-(3-chloro-2,2-dimethylpropyl)thiophene-3-carboxamide
CID 115364717
N-(2-methyl-2-phenylpropyl)thiophene-3-carboxamide
CID 39700914
4-[(4-carbamoylbenzoyl)amino]-3-hydroxy-3-methylbutanoic acid
CID 66003486
4-[(4-fluorobenzoyl)amino]-3-hydroxy-3-methylbutanoic acid
CID 66000907
3-hydroxy-3-methyl-4-[(4-methylthiophene-3-carbonyl)amino]butanoic acid
CID 79802959
3-methyl-3-(thiophene-3-carbonylamino)pentanoic acid
CID 115730873
N-[(2S)-2-hydroxy-2-thiophen-2-ylpropyl]thiophene-3-carboxamide
CID 95983240

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-4-(thiophene-3-carbonylamino)butanoic acid?
The IUPAC name of 3-hydroxy-3-methyl-4-(thiophene-3-carbonylamino)butanoic acid (CID 66000914) is 3-hydroxy-3-methyl-4-(thiophene-3-carbonylamino)butanoic acid.
What is the SMILES notation for 3-hydroxy-3-methyl-4-(thiophene-3-carbonylamino)butanoic acid?
The canonical SMILES for 3-hydroxy-3-methyl-4-(thiophene-3-carbonylamino)butanoic acid is CC(O)(CNC(=O)c1ccsc1)CC(=O)O.
What is the InChIKey of 3-hydroxy-3-methyl-4-(thiophene-3-carbonylamino)butanoic acid?
The InChIKey is LKLMIVVXWHTWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S/c1-10(15,4-8(12)13)6-11-9(14)7-2-3-16-5-7/h2-3,5,15H,4,6H2,1H3,(H,11,14)(H,12,13).
What are the key properties of 3-hydroxy-3-methyl-4-(thiophene-3-carbonylamino)butanoic acid?
3-hydroxy-3-methyl-4-(thiophene-3-carbonylamino)butanoic acid has a molecular weight of 243.28 g/mol, XLogP of 0.70, 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-(thiophene-3-carbonylamino)butanoic acid is sourced from PubChem (CID 66000914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).