2-methyl-3-phenyl-3-[(2-thiophen-3-ylacetyl)amino]propanoic acid

C16H17NO3S — CID 86782511

IUPAC2-methyl-3-phenyl-3-[(2-thiophen-3-ylacetyl)amino]propanoic acid
SMILESCC(C(=O)O)C(NC(=O)Cc1ccsc1)c1ccccc1
InChIInChI=1S/C16H17NO3S/c1-11(16(19)20)15(13-5-3-2-4-6-13)17-14(18)9-12-7-8-21-10-12/h2-8,10-11,15H,9H2,1H3,(H,17,18)(H,19,20)
InChIKeyARDNSLSQCHDZGH-UHFFFAOYSA-N
MW303.38 g/mol
LogP2.87
Rot. Bonds6

About 2-methyl-3-phenyl-3-[(2-thiophen-3-ylacetyl)amino]propanoic acid

2-methyl-3-phenyl-3-[(2-thiophen-3-ylacetyl)amino]propanoic acid (PubChem CID 86782511) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is 2-methyl-3-phenyl-3-[(2-thiophen-3-ylacetyl)amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-phenyl-3-[(2-thiophen-3-ylacetyl)amino]propanoic acid
PubChem CID86782511
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name2-methyl-3-phenyl-3-[(2-thiophen-3-ylacetyl)amino]propanoic acid
SMILESCC(C(=O)O)C(NC(=O)Cc1ccsc1)c1ccccc1
InChIInChI=1S/C16H17NO3S/c1-11(16(19)20)15(13-5-3-2-4-6-13)17-14(18)9-12-7-8-21-10-12/h2-8,10-11,15H,9H2,1H3,(H,17,18)(H,19,20)
InChIKeyARDNSLSQCHDZGH-UHFFFAOYSA-N
XLogP2.87
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3S)-2-methyl-3-phenyl-3-[(2-thiophen-3-ylacetyl)amino]propanoic acid
CID 99851556
(2R)-2-[(2-thiophen-3-ylacetyl)amino]propanoic acid
CID 28777850
(2R,3R)-3-[[2-(4-fluorophenyl)acetyl]amino]-2-methyl-3-phenylpropanoic acid
CID 99849385
3-[[2-(2-fluorophenyl)acetyl]amino]-2-methyl-3-phenylpropanoic acid
CID 75513395
3-hydroxy-2-[(2-thiophen-3-ylacetyl)amino]butanoic acid
CID 43183385
2-methyl-3-phenyl-3-(3-phenylbutanoylamino)propanoic acid
CID 119218736
N-(1,3-diphenylpropyl)-2-thiophen-3-ylacetamide
CID 112837699
2-phenyl-3-[(2-thiophen-3-ylacetyl)amino]propanoic acid
CID 62883842
N-(1-naphthalen-1-ylethyl)-2-thiophen-3-ylacetamide
CID 51151768
3-[3-(4-methoxyphenyl)propanoylamino]-2-methyl-3-phenylpropanoic acid
CID 119218911
N-[(1R)-2-methyl-1-phenylpropyl]-2-(4-phenylphenyl)acetamide
CID 2215611
3-[(3-ethylthiophene-2-carbonyl)amino]-2-methyl-3-phenylpropanoic acid
CID 119219102

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-phenyl-3-[(2-thiophen-3-ylacetyl)amino]propanoic acid?
The IUPAC name of 2-methyl-3-phenyl-3-[(2-thiophen-3-ylacetyl)amino]propanoic acid (CID 86782511) is 2-methyl-3-phenyl-3-[(2-thiophen-3-ylacetyl)amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-phenyl-3-[(2-thiophen-3-ylacetyl)amino]propanoic acid?
The canonical SMILES for 2-methyl-3-phenyl-3-[(2-thiophen-3-ylacetyl)amino]propanoic acid is CC(C(=O)O)C(NC(=O)Cc1ccsc1)c1ccccc1.
What is the InChIKey of 2-methyl-3-phenyl-3-[(2-thiophen-3-ylacetyl)amino]propanoic acid?
The InChIKey is ARDNSLSQCHDZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-11(16(19)20)15(13-5-3-2-4-6-13)17-14(18)9-12-7-8-21-10-12/h2-8,10-11,15H,9H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-methyl-3-phenyl-3-[(2-thiophen-3-ylacetyl)amino]propanoic acid?
2-methyl-3-phenyl-3-[(2-thiophen-3-ylacetyl)amino]propanoic acid has a molecular weight of 303.38 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-phenyl-3-[(2-thiophen-3-ylacetyl)amino]propanoic acid is sourced from PubChem (CID 86782511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).