3-(3-methylsulfanylpropanoylamino)-3-phenylpropanoic acid

C13H17NO3S — CID 43183457

IUPAC3-(3-methylsulfanylpropanoylamino)-3-phenylpropanoic acid
SMILESCSCCC(=O)NC(CC(=O)O)c1ccccc1
InChIInChI=1S/C13H17NO3S/c1-18-8-7-12(15)14-11(9-13(16)17)10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,14,15)(H,16,17)
InChIKeyMGBLAIVSGCTJKC-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.07
Rot. Bonds7

About 3-(3-methylsulfanylpropanoylamino)-3-phenylpropanoic acid

3-(3-methylsulfanylpropanoylamino)-3-phenylpropanoic acid (PubChem CID 43183457) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 3-(3-methylsulfanylpropanoylamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-(3-methylsulfanylpropanoylamino)-3-phenylpropanoic acid
PubChem CID43183457
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name3-(3-methylsulfanylpropanoylamino)-3-phenylpropanoic acid
SMILESCSCCC(=O)NC(CC(=O)O)c1ccccc1
InChIInChI=1S/C13H17NO3S/c1-18-8-7-12(15)14-11(9-13(16)17)10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,14,15)(H,16,17)
InChIKeyMGBLAIVSGCTJKC-UHFFFAOYSA-N
XLogP2.07
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-methylsulfanylpropanoylamino)-2-phenylacetic acid
CID 43183450
3-[3-(ethylamino)propanoylamino]-3-phenylpropanoic acid
CID 62835144
3-[[2-(methylamino)acetyl]amino]-3-phenylpropanoic acid
CID 61159316
3-(3-methylsulfanylpropylcarbamoylamino)-3-phenylpropanoic acid
CID 63960087
(3S)-3-phenyl-3-(4,4,4-trifluorobutanoylamino)propanoic acid
CID 94831306
3-methylsulfanyl-N-[phenyl(pyridin-2-yl)methyl]propanamide
CID 43008393
3-(9-aminononanoylamino)-3-phenylpropanoic acid;methoxymethane
CID 160625754
N-[(1S)-2-hydroxy-1-phenylethyl]-3-phenylsulfanylpropanamide
CID 103944973
N-(3-amino-3-oxo-1-phenylpropyl)butanamide
CID 44600497
3-[3-(2-fluorophenyl)propanoylamino]-3-phenylpropanoic acid
CID 45461619
(3S)-3-[3-(3,4-dimethoxyphenyl)propanoylamino]-3-phenylpropanoic acid
CID 51519338
3-[3-(3,4-dimethoxyphenyl)propanoylamino]-3-phenylpropanoic acid
CID 45461382

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylsulfanylpropanoylamino)-3-phenylpropanoic acid?
The IUPAC name of 3-(3-methylsulfanylpropanoylamino)-3-phenylpropanoic acid (CID 43183457) is 3-(3-methylsulfanylpropanoylamino)-3-phenylpropanoic acid.
What is the SMILES notation for 3-(3-methylsulfanylpropanoylamino)-3-phenylpropanoic acid?
The canonical SMILES for 3-(3-methylsulfanylpropanoylamino)-3-phenylpropanoic acid is CSCCC(=O)NC(CC(=O)O)c1ccccc1.
What is the InChIKey of 3-(3-methylsulfanylpropanoylamino)-3-phenylpropanoic acid?
The InChIKey is MGBLAIVSGCTJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-18-8-7-12(15)14-11(9-13(16)17)10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-(3-methylsulfanylpropanoylamino)-3-phenylpropanoic acid?
3-(3-methylsulfanylpropanoylamino)-3-phenylpropanoic acid has a molecular weight of 267.35 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylsulfanylpropanoylamino)-3-phenylpropanoic acid is sourced from PubChem (CID 43183457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).