3-phenyl-3-(2-thiophen-3-ylpropanoylamino)propanoic acid

C16H17NO3S — CID 75513225

IUPAC3-phenyl-3-(2-thiophen-3-ylpropanoylamino)propanoic acid
SMILESCC(C(=O)NC(CC(=O)O)c1ccccc1)c1ccsc1
InChIInChI=1S/C16H17NO3S/c1-11(13-7-8-21-10-13)16(20)17-14(9-15(18)19)12-5-3-2-4-6-12/h2-8,10-11,14H,9H2,1H3,(H,17,20)(H,18,19)
InChIKeySHGRMVGBWMNOKD-UHFFFAOYSA-N
MW303.38 g/mol
LogP3.18
Rot. Bonds6

About 3-phenyl-3-(2-thiophen-3-ylpropanoylamino)propanoic acid

3-phenyl-3-(2-thiophen-3-ylpropanoylamino)propanoic acid (PubChem CID 75513225) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is 3-phenyl-3-(2-thiophen-3-ylpropanoylamino)propanoic acid.

Molecular Properties

Compound Name3-phenyl-3-(2-thiophen-3-ylpropanoylamino)propanoic acid
PubChem CID75513225
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name3-phenyl-3-(2-thiophen-3-ylpropanoylamino)propanoic acid
SMILESCC(C(=O)NC(CC(=O)O)c1ccccc1)c1ccsc1
InChIInChI=1S/C16H17NO3S/c1-11(13-7-8-21-10-13)16(20)17-14(9-15(18)19)12-5-3-2-4-6-12/h2-8,10-11,14H,9H2,1H3,(H,17,20)(H,18,19)
InChIKeySHGRMVGBWMNOKD-UHFFFAOYSA-N
XLogP3.18
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 ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-methylsulfonyl-1-phenylethyl)-2-thiophen-3-ylpropanamide
CID 75382281
3-(2-aminopropanoylamino)-3-phenylpropanoic acid
CID 61159315
(3R)-3-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoic acid;hydrochloride
CID 129249183
(2S,3S)-3-methyl-2-(2-thiophen-3-ylpropanoylamino)pentanoic acid
CID 91644897
4-phenyl-4-[[(2S)-2-phenylpropanoyl]amino]butanoic acid
CID 120686337
3-[(2-amino-3-methylbutanoyl)amino]-3-phenylpropanoic acid
CID 61159314
3-thiophen-2-yl-3-(1-thiophen-3-ylethylamino)propanoic acid
CID 62090331
3-[[2-(methylamino)acetyl]amino]-3-phenylpropanoic acid
CID 61159316
(2R)-N-[(2R)-2-hydroxy-3-[(1S)-1-phenylethoxy]propyl]-2-thiophen-3-ylpropanamide
CID 124856624
(2S)-N-[(2R)-2-hydroxy-3-[(1S)-1-phenylethoxy]propyl]-2-thiophen-3-ylpropanamide
CID 97215274
2-thiophen-3-ylpropanoic acid;hydrochloride
CID 67842901
2,4-di(thiophen-3-yl)pentan-3-one
CID 67673002

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-3-(2-thiophen-3-ylpropanoylamino)propanoic acid?
The IUPAC name of 3-phenyl-3-(2-thiophen-3-ylpropanoylamino)propanoic acid (CID 75513225) is 3-phenyl-3-(2-thiophen-3-ylpropanoylamino)propanoic acid.
What is the SMILES notation for 3-phenyl-3-(2-thiophen-3-ylpropanoylamino)propanoic acid?
The canonical SMILES for 3-phenyl-3-(2-thiophen-3-ylpropanoylamino)propanoic acid is CC(C(=O)NC(CC(=O)O)c1ccccc1)c1ccsc1.
What is the InChIKey of 3-phenyl-3-(2-thiophen-3-ylpropanoylamino)propanoic acid?
The InChIKey is SHGRMVGBWMNOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-11(13-7-8-21-10-13)16(20)17-14(9-15(18)19)12-5-3-2-4-6-12/h2-8,10-11,14H,9H2,1H3,(H,17,20)(H,18,19).
What are the key properties of 3-phenyl-3-(2-thiophen-3-ylpropanoylamino)propanoic acid?
3-phenyl-3-(2-thiophen-3-ylpropanoylamino)propanoic acid has a molecular weight of 303.38 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-3-(2-thiophen-3-ylpropanoylamino)propanoic acid is sourced from PubChem (CID 75513225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).