3-[3-(4-methylphenyl)sulfanylpropanoyl-propan-2-ylamino]propanoic acid

C16H23NO3S — CID 60830242

IUPAC3-[3-(4-methylphenyl)sulfanylpropanoyl-propan-2-ylamino]propanoic acid
SMILESCc1ccc(SCCC(=O)N(CCC(=O)O)C(C)C)cc1
InChIInChI=1S/C16H23NO3S/c1-12(2)17(10-8-16(19)20)15(18)9-11-21-14-6-4-13(3)5-7-14/h4-7,12H,8-11H2,1-3H3,(H,19,20)
InChIKeyGTHOEGAQWJHEEL-UHFFFAOYSA-N
MW309.43 g/mol
LogP3.19
Rot. Bonds8

About 3-[3-(4-methylphenyl)sulfanylpropanoyl-propan-2-ylamino]propanoic acid

3-[3-(4-methylphenyl)sulfanylpropanoyl-propan-2-ylamino]propanoic acid (PubChem CID 60830242) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 3-[3-(4-methylphenyl)sulfanylpropanoyl-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-(4-methylphenyl)sulfanylpropanoyl-propan-2-ylamino]propanoic acid
PubChem CID60830242
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name3-[3-(4-methylphenyl)sulfanylpropanoyl-propan-2-ylamino]propanoic acid
SMILESCc1ccc(SCCC(=O)N(CCC(=O)O)C(C)C)cc1
InChIInChI=1S/C16H23NO3S/c1-12(2)17(10-8-16(19)20)15(18)9-11-21-14-6-4-13(3)5-7-14/h4-7,12H,8-11H2,1-3H3,(H,19,20)
InChIKeyGTHOEGAQWJHEEL-UHFFFAOYSA-N
XLogP3.19
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[cyclopropyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanoic acid
CID 60844706
3-[3-(2-fluorophenyl)sulfanylpropanoyl-propan-2-ylamino]propanoic acid
CID 60831415
(2S)-2-[benzyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-methylpropanamide
CID 100561658
2-[benzyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-methylpropanamide
CID 132655657
N-tert-butyl-2-[3-(4-methylphenyl)sulfanylpropanoyl-(2-phenylethyl)amino]propanamide
CID 132710653
methyl 2-[3-phenylsulfanylpropanoyl(propan-2-yl)amino]acetate
CID 60767024
2-[3-(4-methylphenyl)sulfanylpropanoyl-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
CID 132710578
(2S)-2-[benzyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100516374
N-ethyl-2-[3-(4-methylphenyl)sulfanylpropanoyl-(2-phenylethyl)amino]butanamide
CID 132664273
(2S)-N-methyl-2-[(2-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide
CID 100568540
methyl 2-[2-(4-methylphenyl)sulfanylethyl-propan-2-ylamino]acetate
CID 62026641
3-[5-(2,5-dimethylphenoxy)pentanoyl-propan-2-ylamino]propanoic acid
CID 119207373

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methylphenyl)sulfanylpropanoyl-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[3-(4-methylphenyl)sulfanylpropanoyl-propan-2-ylamino]propanoic acid (CID 60830242) is 3-[3-(4-methylphenyl)sulfanylpropanoyl-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[3-(4-methylphenyl)sulfanylpropanoyl-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[3-(4-methylphenyl)sulfanylpropanoyl-propan-2-ylamino]propanoic acid is Cc1ccc(SCCC(=O)N(CCC(=O)O)C(C)C)cc1.
What is the InChIKey of 3-[3-(4-methylphenyl)sulfanylpropanoyl-propan-2-ylamino]propanoic acid?
The InChIKey is GTHOEGAQWJHEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-12(2)17(10-8-16(19)20)15(18)9-11-21-14-6-4-13(3)5-7-14/h4-7,12H,8-11H2,1-3H3,(H,19,20).
What are the key properties of 3-[3-(4-methylphenyl)sulfanylpropanoyl-propan-2-ylamino]propanoic acid?
3-[3-(4-methylphenyl)sulfanylpropanoyl-propan-2-ylamino]propanoic acid has a molecular weight of 309.43 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methylphenyl)sulfanylpropanoyl-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 60830242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).