2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]-2-methylpentanoic acid

C16H20N2O3S — CID 119192247

IUPAC2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]-2-methylpentanoic acid
SMILESCCCC(C)(NC(=O)CSCc1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C16H20N2O3S/c1-3-8-16(2,15(20)21)18-14(19)11-22-10-13-6-4-12(9-17)5-7-13/h4-7H,3,8,10-11H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyVJBPQPQKFSCZQX-UHFFFAOYSA-N
MW320.41 g/mol
LogP2.55
Rot. Bonds8

About 2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]-2-methylpentanoic acid

2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]-2-methylpentanoic acid (PubChem CID 119192247) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is 2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]-2-methylpentanoic acid
PubChem CID119192247
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]-2-methylpentanoic acid
SMILESCCCC(C)(NC(=O)CSCc1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C16H20N2O3S/c1-3-8-16(2,15(20)21)18-14(19)11-22-10-13-6-4-12(9-17)5-7-13/h4-7H,3,8,10-11H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyVJBPQPQKFSCZQX-UHFFFAOYSA-N
XLogP2.55
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylbutanoic acid
CID 79792860
2-[(4-cyanophenyl)methylsulfanyl]-N-(3-hydroxy-2,2,4-trimethylpentyl)acetamide
CID 109380738
2-[(4-cyanophenyl)methylsulfanyl]-N-(2-phenylethyl)acetamide
CID 51168797
2-methyl-2-[[2-(6-methyl-3-pyridinyl)acetyl]amino]pentanoic acid
CID 119192178
2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]benzoic acid
CID 84554828
3-[4-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]phenyl]-2-methylpropanoic acid
CID 120540597
2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]-ethylamino]acetic acid
CID 119206308
2-[(2-aminoacetyl)amino]-2-methylpentanoic acid
CID 61159879
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylpropanoic acid
CID 61261362
2-[(4-cyanophenyl)methylsulfanyl]-N-[[4-(phenylmethoxymethyl)phenyl]methyl]acetamide
CID 55766106
2-[(4-cyanophenyl)methylsulfanyl]-N-[(1-hydroxycyclobutyl)methyl]acetamide
CID 111445375
2-[[4-(cyanomethyl)phenyl]carbamoylamino]-2-methylpentanoic acid
CID 62301210

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]-2-methylpentanoic acid?
The IUPAC name of 2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]-2-methylpentanoic acid (CID 119192247) is 2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]-2-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]-2-methylpentanoic acid?
The canonical SMILES for 2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]-2-methylpentanoic acid is CCCC(C)(NC(=O)CSCc1ccc(C#N)cc1)C(=O)O.
What is the InChIKey of 2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]-2-methylpentanoic acid?
The InChIKey is VJBPQPQKFSCZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-3-8-16(2,15(20)21)18-14(19)11-22-10-13-6-4-12(9-17)5-7-13/h4-7H,3,8,10-11H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]-2-methylpentanoic acid?
2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]-2-methylpentanoic acid has a molecular weight of 320.41 g/mol, XLogP of 2.55, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]-2-methylpentanoic acid is sourced from PubChem (CID 119192247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).