3-[4-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]phenyl]-2-methylpropanoic acid

C20H20N2O3S — CID 120540597

IUPAC3-[4-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]phenyl]-2-methylpropanoic acid
SMILESCC(Cc1ccc(NC(=O)CSCc2ccc(C#N)cc2)cc1)C(=O)O
InChIInChI=1S/C20H20N2O3S/c1-14(20(24)25)10-15-6-8-18(9-7-15)22-19(23)13-26-12-17-4-2-16(11-21)3-5-17/h2-9,14H,10,12-13H2,1H3,(H,22,23)(H,24,25)
InChIKeyVGPPRNFOEIKSEH-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.69
Rot. Bonds8

About 3-[4-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]phenyl]-2-methylpropanoic acid

3-[4-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]phenyl]-2-methylpropanoic acid (PubChem CID 120540597) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is 3-[4-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]phenyl]-2-methylpropanoic acid
PubChem CID120540597
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Name3-[4-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]phenyl]-2-methylpropanoic acid
SMILESCC(Cc1ccc(NC(=O)CSCc2ccc(C#N)cc2)cc1)C(=O)O
InChIInChI=1S/C20H20N2O3S/c1-14(20(24)25)10-15-6-8-18(9-7-15)22-19(23)13-26-12-17-4-2-16(11-21)3-5-17/h2-9,14H,10,12-13H2,1H3,(H,22,23)(H,24,25)
InChIKeyVGPPRNFOEIKSEH-UHFFFAOYSA-N
XLogP3.69
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-[4-[(2-methylsulfanylacetyl)amino]phenyl]propanoic acid
CID 120540736
N-[3-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]phenyl]-2-methylpropanamide
CID 55760326
2-[4-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]phenoxy]acetamide
CID 55761619
3-[4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]phenyl]-2-methylpropanoic acid
CID 120541216
3-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
CID 64915481
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773310
2-[(4-cyanophenyl)methylsulfanyl]-N-[4-(dimethylamino)-3,5-difluorophenyl]acetamide
CID 55908733
N-[4-[(2S)-butan-2-yl]phenyl]-2-[(3-cyanophenyl)methylsulfanyl]acetamide
CID 8929103
ethyl 2-[2-(4-cyanoanilino)-2-oxoethyl]sulfanylacetate
CID 4089203
2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]benzoic acid
CID 84554828
2-methyl-3-[4-(prop-1-en-2-ylamino)phenyl]propanoic acid
CID 154659493
2-[(4-cyanophenyl)methylsulfanyl]-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]acetamide
CID 146084163

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]phenyl]-2-methylpropanoic acid (CID 120540597) is 3-[4-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]phenyl]-2-methylpropanoic acid is CC(Cc1ccc(NC(=O)CSCc2ccc(C#N)cc2)cc1)C(=O)O.
What is the InChIKey of 3-[4-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]phenyl]-2-methylpropanoic acid?
The InChIKey is VGPPRNFOEIKSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-14(20(24)25)10-15-6-8-18(9-7-15)22-19(23)13-26-12-17-4-2-16(11-21)3-5-17/h2-9,14H,10,12-13H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 3-[4-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]phenyl]-2-methylpropanoic acid?
3-[4-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]phenyl]-2-methylpropanoic acid has a molecular weight of 368.46 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 120540597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).