(2S)-2-[(5-acetylthiophene-2-carbonyl)amino]-3-methylbutanoic acid

C12H15NO4S — CID 119360555

IUPAC(2S)-2-[(5-acetylthiophene-2-carbonyl)amino]-3-methylbutanoic acid
SMILESCC(=O)c1ccc(C(=O)N[C@H](C(=O)O)C(C)C)s1
InChIInChI=1S/C12H15NO4S/c1-6(2)10(12(16)17)13-11(15)9-5-4-8(18-9)7(3)14/h4-6,10H,1-3H3,(H,13,15)(H,16,17)/t10-/m0/s1
InChIKeyPCCRBTGVHDGMCK-JTQLQIEISA-N
MW269.32 g/mol
LogP1.79
Rot. Bonds5

About (2S)-2-[(5-acetylthiophene-2-carbonyl)amino]-3-methylbutanoic acid

(2S)-2-[(5-acetylthiophene-2-carbonyl)amino]-3-methylbutanoic acid (PubChem CID 119360555) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is (2S)-2-[(5-acetylthiophene-2-carbonyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-acetylthiophene-2-carbonyl)amino]-3-methylbutanoic acid
PubChem CID119360555
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name(2S)-2-[(5-acetylthiophene-2-carbonyl)amino]-3-methylbutanoic acid
SMILESCC(=O)c1ccc(C(=O)N[C@H](C(=O)O)C(C)C)s1
InChIInChI=1S/C12H15NO4S/c1-6(2)10(12(16)17)13-11(15)9-5-4-8(18-9)7(3)14/h4-6,10H,1-3H3,(H,13,15)(H,16,17)/t10-/m0/s1
InChIKeyPCCRBTGVHDGMCK-JTQLQIEISA-N
XLogP1.79
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-methylbutanoic acid
CID 79010793
(2S)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-methylbutanoic acid
CID 61137175
(2S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-3-methylbutanoic acid
CID 61136905
5-acetyl-N-[(1S)-1-(4-phenylphenyl)ethyl]thiophene-2-carboxamide
CID 39996366
3-methyl-2-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid
CID 120513288
(2S)-2-[(4-carbamoylbenzoyl)amino]-3-methylbutanoic acid
CID 61137378
(2S)-3-methyl-2-[(2-propyl-1,3-thiazole-5-carbonyl)amino]butanoic acid
CID 119359365
(2R)-3-methyl-2-[(3-phenyl-1,2-thiazole-5-carbonyl)amino]butanoic acid
CID 119368095
5-acetyl-N-[(1R)-2-(dimethylamino)-1-phenylethyl]thiophene-2-carboxamide
CID 8938472
methyl (2S)-2-[(5-acetylthiophene-2-carbonyl)amino]-3-phenylpropanoate
CID 18104502
(2S)-2-[(3-aminopyridine-2-carbonyl)amino]-3-methylbutanoic acid
CID 104741916
5-acetyl-N-[(2S)-2-phenylpropyl]thiophene-2-carboxamide
CID 9090014

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-acetylthiophene-2-carbonyl)amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(5-acetylthiophene-2-carbonyl)amino]-3-methylbutanoic acid (CID 119360555) is (2S)-2-[(5-acetylthiophene-2-carbonyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(5-acetylthiophene-2-carbonyl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(5-acetylthiophene-2-carbonyl)amino]-3-methylbutanoic acid is CC(=O)c1ccc(C(=O)N[C@H](C(=O)O)C(C)C)s1.
What is the InChIKey of (2S)-2-[(5-acetylthiophene-2-carbonyl)amino]-3-methylbutanoic acid?
The InChIKey is PCCRBTGVHDGMCK-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15NO4S/c1-6(2)10(12(16)17)13-11(15)9-5-4-8(18-9)7(3)14/h4-6,10H,1-3H3,(H,13,15)(H,16,17)/t10-/m0/s1.
What are the key properties of (2S)-2-[(5-acetylthiophene-2-carbonyl)amino]-3-methylbutanoic acid?
(2S)-2-[(5-acetylthiophene-2-carbonyl)amino]-3-methylbutanoic acid has a molecular weight of 269.32 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-acetylthiophene-2-carbonyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 119360555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).