2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]-cyclopropylamino]acetic acid

C15H16N2O3S — CID 119195224

IUPAC2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]-cyclopropylamino]acetic acid
SMILESN#Cc1ccc(CSCC(=O)N(CC(=O)O)C2CC2)cc1
InChIInChI=1S/C15H16N2O3S/c16-7-11-1-3-12(4-2-11)9-21-10-14(18)17(8-15(19)20)13-5-6-13/h1-4,13H,5-6,8-10H2,(H,19,20)
InChIKeyRUOCIOWIKVBEOB-UHFFFAOYSA-N
MW304.37 g/mol
LogP1.87
Rot. Bonds7

About 2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]-cyclopropylamino]acetic acid

2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]-cyclopropylamino]acetic acid (PubChem CID 119195224) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is 2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]-cyclopropylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]-cyclopropylamino]acetic acid
PubChem CID119195224
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]-cyclopropylamino]acetic acid
SMILESN#Cc1ccc(CSCC(=O)N(CC(=O)O)C2CC2)cc1
InChIInChI=1S/C15H16N2O3S/c16-7-11-1-3-12(4-2-11)9-21-10-14(18)17(8-15(19)20)13-5-6-13/h1-4,13H,5-6,8-10H2,(H,19,20)
InChIKeyRUOCIOWIKVBEOB-UHFFFAOYSA-N
XLogP1.87
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]-ethylamino]acetic acid
CID 119206308
2-[[2-(4-cyanophenoxy)acetyl]-cyclopropylamino]acetic acid
CID 60825080
2-[(4-cyanophenyl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 94725143
2-[cyclopropyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]acetic acid
CID 60825973
2-[(4-cyanophenyl)methylsulfonyl-cyclopropylamino]acetic acid
CID 60827545
2-[[(4-cyanophenyl)-methylcarbamoyl]-cyclopropylamino]acetic acid
CID 62982894
1-[2-[(4-cyanophenyl)methylsulfanyl]acetyl]pyrrolidine-2-carboxylic acid
CID 84556784
2-[(4-cyanophenyl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylacetamide
CID 55739513
2-[(4-cyanophenyl)methylsulfanyl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 51168832
2-[(4-cyanophenyl)methylsulfanyl]-N-[(1-hydroxycyclobutyl)methyl]acetamide
CID 111445375
2-[(3-cyanobenzoyl)-cyclopropylamino]acetic acid
CID 54946205
ethyl 4-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]piperidine-1-carboxylate
CID 55739746

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]-cyclopropylamino]acetic acid?
The IUPAC name of 2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]-cyclopropylamino]acetic acid (CID 119195224) is 2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]-cyclopropylamino]acetic acid.
What is the SMILES notation for 2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]-cyclopropylamino]acetic acid?
The canonical SMILES for 2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]-cyclopropylamino]acetic acid is N#Cc1ccc(CSCC(=O)N(CC(=O)O)C2CC2)cc1.
What is the InChIKey of 2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]-cyclopropylamino]acetic acid?
The InChIKey is RUOCIOWIKVBEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c16-7-11-1-3-12(4-2-11)9-21-10-14(18)17(8-15(19)20)13-5-6-13/h1-4,13H,5-6,8-10H2,(H,19,20).
What are the key properties of 2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]-cyclopropylamino]acetic acid?
2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]-cyclopropylamino]acetic acid has a molecular weight of 304.37 g/mol, XLogP of 1.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]-cyclopropylamino]acetic acid is sourced from PubChem (CID 119195224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).