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

C12H16N2O4S — CID 81064594

IUPAC4-[(5-acetamidothiophene-2-carbonyl)amino]-3-methylbutanoic acid
SMILESCC(=O)Nc1ccc(C(=O)NCC(C)CC(=O)O)s1
InChIInChI=1S/C12H16N2O4S/c1-7(5-11(16)17)6-13-12(18)9-3-4-10(19-9)14-8(2)15/h3-4,7H,5-6H2,1-2H3,(H,13,18)(H,14,15)(H,16,17)
InChIKeySYXFOTGJSDQXHJ-UHFFFAOYSA-N
MW284.34 g/mol
LogP1.55
Rot. Bonds6

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

4-[(5-acetamidothiophene-2-carbonyl)amino]-3-methylbutanoic acid (PubChem CID 81064594) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is 4-[(5-acetamidothiophene-2-carbonyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[(5-acetamidothiophene-2-carbonyl)amino]-3-methylbutanoic acid
PubChem CID81064594
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name4-[(5-acetamidothiophene-2-carbonyl)amino]-3-methylbutanoic acid
SMILESCC(=O)Nc1ccc(C(=O)NCC(C)CC(=O)O)s1
InChIInChI=1S/C12H16N2O4S/c1-7(5-11(16)17)6-13-12(18)9-3-4-10(19-9)14-8(2)15/h3-4,7H,5-6H2,1-2H3,(H,13,18)(H,14,15)(H,16,17)
InChIKeySYXFOTGJSDQXHJ-UHFFFAOYSA-N
XLogP1.55
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-acetamido-N-(3-hydroxy-2-methylpropyl)thiophene-2-carboxamide
CID 65036927
4-[(5-chlorothiophene-2-carbonyl)amino]-3-methylbutanoic acid
CID 81064597
(2S)-2-[(5-acetamidothiophene-2-carbonyl)amino]-4-amino-4-oxobutanoic acid
CID 63713883
5-acetamido-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]thiophene-2-carboxamide
CID 79246233
5-acetamido-N-(1-hydroxy-3-methylbutan-2-yl)thiophene-2-carboxamide
CID 79252074
5-acetamido-N-(4-hydroxy-3-methylbutan-2-yl)thiophene-2-carboxamide
CID 115770902
4-benzamido-3-methylbutanoic acid
CID 81064617
5-acetamido-N-(6-hydroxyhexyl)thiophene-2-carboxamide
CID 103919192
5-acetamido-N-[[4-(hydroxymethyl)phenyl]methyl]thiophene-2-carboxamide
CID 107232601
methyl 2-[(5-acetamidothiophene-2-carbonyl)amino]-4-methylpentanoate
CID 43409333
5-[(5-bromothiophene-2-carbonyl)amino]-4-methylpentanoic acid
CID 82010230
5-acetamido-N-[1-(hydroxymethyl)cyclopentyl]thiophene-2-carboxamide
CID 62525158

Frequently Asked Questions

What is the IUPAC name of 4-[(5-acetamidothiophene-2-carbonyl)amino]-3-methylbutanoic acid?
The IUPAC name of 4-[(5-acetamidothiophene-2-carbonyl)amino]-3-methylbutanoic acid (CID 81064594) is 4-[(5-acetamidothiophene-2-carbonyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[(5-acetamidothiophene-2-carbonyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 4-[(5-acetamidothiophene-2-carbonyl)amino]-3-methylbutanoic acid is CC(=O)Nc1ccc(C(=O)NCC(C)CC(=O)O)s1.
What is the InChIKey of 4-[(5-acetamidothiophene-2-carbonyl)amino]-3-methylbutanoic acid?
The InChIKey is SYXFOTGJSDQXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-7(5-11(16)17)6-13-12(18)9-3-4-10(19-9)14-8(2)15/h3-4,7H,5-6H2,1-2H3,(H,13,18)(H,14,15)(H,16,17).
What are the key properties of 4-[(5-acetamidothiophene-2-carbonyl)amino]-3-methylbutanoic acid?
4-[(5-acetamidothiophene-2-carbonyl)amino]-3-methylbutanoic acid has a molecular weight of 284.34 g/mol, XLogP of 1.55, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-acetamidothiophene-2-carbonyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 81064594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).