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

C10H11Cl2NO4S — CID 107959662

IUPAC4-[(2,5-dichlorothiophene-3-carbonyl)amino]-3-hydroxy-3-methylbutanoic acid
SMILESCC(O)(CNC(=O)c1cc(Cl)sc1Cl)CC(=O)O
InChIInChI=1S/C10H11Cl2NO4S/c1-10(17,3-7(14)15)4-13-9(16)5-2-6(11)18-8(5)12/h2,17H,3-4H2,1H3,(H,13,16)(H,14,15)
InChIKeyIPBXUQXRTWZTCK-UHFFFAOYSA-N
MW312.17 g/mol
LogP2.01
Rot. Bonds5

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

4-[(2,5-dichlorothiophene-3-carbonyl)amino]-3-hydroxy-3-methylbutanoic acid (PubChem CID 107959662) has the molecular formula C10H11Cl2NO4S and a molecular weight of 312.17 g/mol. Its IUPAC name is 4-[(2,5-dichlorothiophene-3-carbonyl)amino]-3-hydroxy-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[(2,5-dichlorothiophene-3-carbonyl)amino]-3-hydroxy-3-methylbutanoic acid
PubChem CID107959662
Molecular FormulaC10H11Cl2NO4S
Molecular Weight312.17 g/mol
Exact Mass310.98
IUPAC Name4-[(2,5-dichlorothiophene-3-carbonyl)amino]-3-hydroxy-3-methylbutanoic acid
SMILESCC(O)(CNC(=O)c1cc(Cl)sc1Cl)CC(=O)O
InChIInChI=1S/C10H11Cl2NO4S/c1-10(17,3-7(14)15)4-13-9(16)5-2-6(11)18-8(5)12/h2,17H,3-4H2,1H3,(H,13,16)(H,14,15)
InChIKeyIPBXUQXRTWZTCK-UHFFFAOYSA-N
XLogP2.01
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-dichloro-N-(2,3-dihydroxy-2-methylpropyl)thiophene-3-carboxamide
CID 107963443
N-(2-amino-2-methylpropyl)-2,5-dichlorothiophene-3-carboxamide
CID 103807484
2-[[(2,5-dichlorothiophene-3-carbonyl)amino]methyl]-2-ethylbutanoic acid
CID 113352909
3-hydroxy-3-methyl-4-[(4-methylthiophene-3-carbonyl)amino]butanoic acid
CID 79802959
2,5-dichloro-N-(2-hydroxy-2-thiophen-2-ylpropyl)thiophene-3-carboxamide
CID 111442284
3-hydroxy-4-[(2-methoxy-5-methylbenzoyl)amino]-3-methylbutanoic acid
CID 66001346
4-[(2-chloro-5-nitrobenzoyl)amino]-3-hydroxy-3-methylbutanoic acid
CID 66001336
4-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-hydroxy-3-methylbutanoic acid
CID 66001912
2,5-dichloro-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]thiophene-3-carboxamide
CID 111458654
4-[[2-(4-chlorophenyl)acetyl]amino]-3-hydroxy-3-methylbutanoic acid
CID 66001714
4-[(3-ethyl-6-methylpyridazine-4-carbonyl)amino]-3-hydroxy-3-methylbutanoic acid
CID 104669767
4-[(5-ethylthiophene-2-carbonyl)amino]-3-hydroxy-3-methylbutanoic acid
CID 66001322

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dichlorothiophene-3-carbonyl)amino]-3-hydroxy-3-methylbutanoic acid?
The IUPAC name of 4-[(2,5-dichlorothiophene-3-carbonyl)amino]-3-hydroxy-3-methylbutanoic acid (CID 107959662) is 4-[(2,5-dichlorothiophene-3-carbonyl)amino]-3-hydroxy-3-methylbutanoic acid.
What is the SMILES notation for 4-[(2,5-dichlorothiophene-3-carbonyl)amino]-3-hydroxy-3-methylbutanoic acid?
The canonical SMILES for 4-[(2,5-dichlorothiophene-3-carbonyl)amino]-3-hydroxy-3-methylbutanoic acid is CC(O)(CNC(=O)c1cc(Cl)sc1Cl)CC(=O)O.
What is the InChIKey of 4-[(2,5-dichlorothiophene-3-carbonyl)amino]-3-hydroxy-3-methylbutanoic acid?
The InChIKey is IPBXUQXRTWZTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl2NO4S/c1-10(17,3-7(14)15)4-13-9(16)5-2-6(11)18-8(5)12/h2,17H,3-4H2,1H3,(H,13,16)(H,14,15).
What are the key properties of 4-[(2,5-dichlorothiophene-3-carbonyl)amino]-3-hydroxy-3-methylbutanoic acid?
4-[(2,5-dichlorothiophene-3-carbonyl)amino]-3-hydroxy-3-methylbutanoic acid has a molecular weight of 312.17 g/mol, XLogP of 2.01, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dichlorothiophene-3-carbonyl)amino]-3-hydroxy-3-methylbutanoic acid is sourced from PubChem (CID 107959662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).