3-(4-tert-butylphenyl)-3-[(2-phenylsulfanylacetyl)amino]propanoic acid

C21H25NO3S — CID 3985968

IUPAC3-(4-tert-butylphenyl)-3-[(2-phenylsulfanylacetyl)amino]propanoic acid
SMILESCC(C)(C)c1ccc(C(CC(=O)O)NC(=O)CSc2ccccc2)cc1
InChIInChI=1S/C21H25NO3S/c1-21(2,3)16-11-9-15(10-12-16)18(13-20(24)25)22-19(23)14-26-17-7-5-4-6-8-17/h4-12,18H,13-14H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyGEVCRFXHANAAPU-UHFFFAOYSA-N
MW371.50 g/mol
LogP4.41
Rot. Bonds7

About 3-(4-tert-butylphenyl)-3-[(2-phenylsulfanylacetyl)amino]propanoic acid

3-(4-tert-butylphenyl)-3-[(2-phenylsulfanylacetyl)amino]propanoic acid (PubChem CID 3985968) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-3-[(2-phenylsulfanylacetyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-3-[(2-phenylsulfanylacetyl)amino]propanoic acid
PubChem CID3985968
Molecular FormulaC21H25NO3S
Molecular Weight371.50 g/mol
Exact Mass371.16
IUPAC Name3-(4-tert-butylphenyl)-3-[(2-phenylsulfanylacetyl)amino]propanoic acid
SMILESCC(C)(C)c1ccc(C(CC(=O)O)NC(=O)CSc2ccccc2)cc1
InChIInChI=1S/C21H25NO3S/c1-21(2,3)16-11-9-15(10-12-16)18(13-20(24)25)22-19(23)14-26-17-7-5-4-6-8-17/h4-12,18H,13-14H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyGEVCRFXHANAAPU-UHFFFAOYSA-N
XLogP4.41
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-3-[(2-phenylsulfanylacetyl)amino]propanoic acid?
The IUPAC name of 3-(4-tert-butylphenyl)-3-[(2-phenylsulfanylacetyl)amino]propanoic acid (CID 3985968) is 3-(4-tert-butylphenyl)-3-[(2-phenylsulfanylacetyl)amino]propanoic acid.
What is the SMILES notation for 3-(4-tert-butylphenyl)-3-[(2-phenylsulfanylacetyl)amino]propanoic acid?
The canonical SMILES for 3-(4-tert-butylphenyl)-3-[(2-phenylsulfanylacetyl)amino]propanoic acid is CC(C)(C)c1ccc(C(CC(=O)O)NC(=O)CSc2ccccc2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-3-[(2-phenylsulfanylacetyl)amino]propanoic acid?
The InChIKey is GEVCRFXHANAAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3S/c1-21(2,3)16-11-9-15(10-12-16)18(13-20(24)25)22-19(23)14-26-17-7-5-4-6-8-17/h4-12,18H,13-14H2,1-3H3,(H,22,23)(H,24,25).
What are the key properties of 3-(4-tert-butylphenyl)-3-[(2-phenylsulfanylacetyl)amino]propanoic acid?
3-(4-tert-butylphenyl)-3-[(2-phenylsulfanylacetyl)amino]propanoic acid has a molecular weight of 371.50 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-3-[(2-phenylsulfanylacetyl)amino]propanoic acid is sourced from PubChem (CID 3985968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).