2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-phenylpropanoic acid

C16H17NO3S — CID 43170130

IUPAC2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-phenylpropanoic acid
SMILESCc1cc(C(=O)NC(Cc2ccccc2)C(=O)O)sc1C
InChIInChI=1S/C16H17NO3S/c1-10-8-14(21-11(10)2)15(18)17-13(16(19)20)9-12-6-4-3-5-7-12/h3-8,13H,9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyGMDBWXYMUKOFNE-UHFFFAOYSA-N
MW303.38 g/mol
LogP2.79
Rot. Bonds5

About 2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-phenylpropanoic acid

2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-phenylpropanoic acid (PubChem CID 43170130) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is 2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-phenylpropanoic acid
PubChem CID43170130
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-phenylpropanoic acid
SMILESCc1cc(C(=O)NC(Cc2ccccc2)C(=O)O)sc1C
InChIInChI=1S/C16H17NO3S/c1-10-8-14(21-11(10)2)15(18)17-13(16(19)20)9-12-6-4-3-5-7-12/h3-8,13H,9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyGMDBWXYMUKOFNE-UHFFFAOYSA-N
XLogP2.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-hydroxypropanoic acid
CID 61153074
(2R)-4-amino-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-4-oxobutanoic acid
CID 107821349
(2R)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-4-methylpentanoic acid
CID 78975741
2-(1-benzothiophene-2-carbonylamino)-3-phenylpropanoic acid
CID 70557372
(2R)-2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-3-phenylpropanoic acid
CID 119367305
4,5-dimethyl-N-phenylmethoxythiophene-2-carboxamide
CID 32581114
(2S)-2-[(5-chlorothiophene-2-carbonyl)amino]-3-phenylpropanoic acid
CID 41250495
2-[(2,5-dimethyl-1,3-thiazole-4-carbonyl)amino]-3-phenylpropanoic acid
CID 120512144
(2S)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]propanoic acid
CID 61132299
2-[(4-methoxythiophene-2-carbonyl)amino]-3-phenylpropanoic acid
CID 81117482
2-[(2,3-dimethylbenzoyl)amino]-3-phenylpropanoic acid
CID 16786218
(2R)-2-[(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazole-5-carbonyl)amino]-3-phenylpropanoic acid
CID 119367111

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-phenylpropanoic acid (CID 43170130) is 2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-phenylpropanoic acid is Cc1cc(C(=O)NC(Cc2ccccc2)C(=O)O)sc1C.
What is the InChIKey of 2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-phenylpropanoic acid?
The InChIKey is GMDBWXYMUKOFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-10-8-14(21-11(10)2)15(18)17-13(16(19)20)9-12-6-4-3-5-7-12/h3-8,13H,9H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-phenylpropanoic acid?
2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-phenylpropanoic acid has a molecular weight of 303.38 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 43170130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).