4-[(5-ethylthiophene-2-carbonyl)amino]-3-hydroxy-3-methylbutanoic acid

C12H17NO4S — CID 66001322

IUPAC4-[(5-ethylthiophene-2-carbonyl)amino]-3-hydroxy-3-methylbutanoic acid
SMILESCCc1ccc(C(=O)NCC(C)(O)CC(=O)O)s1
InChIInChI=1S/C12H17NO4S/c1-3-8-4-5-9(18-8)11(16)13-7-12(2,17)6-10(14)15/h4-5,17H,3,6-7H2,1-2H3,(H,13,16)(H,14,15)
InChIKeyFPCYNWANKRHGOQ-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.27
Rot. Bonds6

About 4-[(5-ethylthiophene-2-carbonyl)amino]-3-hydroxy-3-methylbutanoic acid

4-[(5-ethylthiophene-2-carbonyl)amino]-3-hydroxy-3-methylbutanoic acid (PubChem CID 66001322) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 4-[(5-ethylthiophene-2-carbonyl)amino]-3-hydroxy-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[(5-ethylthiophene-2-carbonyl)amino]-3-hydroxy-3-methylbutanoic acid
PubChem CID66001322
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name4-[(5-ethylthiophene-2-carbonyl)amino]-3-hydroxy-3-methylbutanoic acid
SMILESCCc1ccc(C(=O)NCC(C)(O)CC(=O)O)s1
InChIInChI=1S/C12H17NO4S/c1-3-8-4-5-9(18-8)11(16)13-7-12(2,17)6-10(14)15/h4-5,17H,3,6-7H2,1-2H3,(H,13,16)(H,14,15)
InChIKeyFPCYNWANKRHGOQ-UHFFFAOYSA-N
XLogP1.27
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(5-ethylthiophene-2-carbonyl)amino]-2,2-dimethylpropanoic acid
CID 81368751
N-(4-bromo-2,2-dimethylbutyl)-5-ethylthiophene-2-carboxamide
CID 106143771
6-[(5-ethylthiophene-2-carbonyl)amino]hexanoic acid
CID 43170039
4-[[(5-ethylthiophene-2-carbonyl)amino]methyl]benzoic acid
CID 43358625
5-ethyl-N-[(2R)-2-hydroxypropyl]thiophene-2-carboxamide
CID 83031120
3-hydroxy-3-methyl-4-(thiophene-3-carbonylamino)butanoic acid
CID 66000914
N-(6-chlorohexyl)-5-ethylthiophene-2-carboxamide
CID 107847091
5-[(5-ethylthiophene-2-carbonyl)amino]-4-methylpentanoic acid
CID 82009173
3-hydroxy-3-methyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)butanoic acid
CID 66003512
4-[(4-fluorobenzoyl)amino]-3-hydroxy-3-methylbutanoic acid
CID 66000907
4-[(4-carbamoylbenzoyl)amino]-3-hydroxy-3-methylbutanoic acid
CID 66003486
4-[(2,5-dichlorothiophene-3-carbonyl)amino]-3-hydroxy-3-methylbutanoic acid
CID 107959662

Frequently Asked Questions

What is the IUPAC name of 4-[(5-ethylthiophene-2-carbonyl)amino]-3-hydroxy-3-methylbutanoic acid?
The IUPAC name of 4-[(5-ethylthiophene-2-carbonyl)amino]-3-hydroxy-3-methylbutanoic acid (CID 66001322) is 4-[(5-ethylthiophene-2-carbonyl)amino]-3-hydroxy-3-methylbutanoic acid.
What is the SMILES notation for 4-[(5-ethylthiophene-2-carbonyl)amino]-3-hydroxy-3-methylbutanoic acid?
The canonical SMILES for 4-[(5-ethylthiophene-2-carbonyl)amino]-3-hydroxy-3-methylbutanoic acid is CCc1ccc(C(=O)NCC(C)(O)CC(=O)O)s1.
What is the InChIKey of 4-[(5-ethylthiophene-2-carbonyl)amino]-3-hydroxy-3-methylbutanoic acid?
The InChIKey is FPCYNWANKRHGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-3-8-4-5-9(18-8)11(16)13-7-12(2,17)6-10(14)15/h4-5,17H,3,6-7H2,1-2H3,(H,13,16)(H,14,15).
What are the key properties of 4-[(5-ethylthiophene-2-carbonyl)amino]-3-hydroxy-3-methylbutanoic acid?
4-[(5-ethylthiophene-2-carbonyl)amino]-3-hydroxy-3-methylbutanoic acid has a molecular weight of 271.34 g/mol, XLogP of 1.27, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-ethylthiophene-2-carbonyl)amino]-3-hydroxy-3-methylbutanoic acid is sourced from PubChem (CID 66001322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).