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

C14H16N2O3S — CID 119206308

IUPAC2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C(=O)CSCc1ccc(C#N)cc1
InChIInChI=1S/C14H16N2O3S/c1-2-16(8-14(18)19)13(17)10-20-9-12-5-3-11(7-15)4-6-12/h3-6H,2,8-10H2,1H3,(H,18,19)
InChIKeyPFXJOOKTWCPGOF-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.72
Rot. Bonds7

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

2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]-ethylamino]acetic acid (PubChem CID 119206308) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]-ethylamino]acetic acid
PubChem CID119206308
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C(=O)CSCc1ccc(C#N)cc1
InChIInChI=1S/C14H16N2O3S/c1-2-16(8-14(18)19)13(17)10-20-9-12-5-3-11(7-15)4-6-12/h3-6H,2,8-10H2,1H3,(H,18,19)
InChIKeyPFXJOOKTWCPGOF-UHFFFAOYSA-N
XLogP1.72
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]-ethylamino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-ethylamino]acetic acid
CID 54901266
2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]-cyclopropylamino]acetic acid
CID 119195224
N,N-diethyl-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 60629714
N,N-diethyl-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]acetamide
CID 83518576
2-[(4-bromophenyl)methylsulfanyl]-N,N-diethylacetamide
CID 967739
2-[ethyl-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]acetic acid
CID 119205758
2-[(4-cyanophenyl)methylsulfanyl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 51168832
3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-ethylamino]propanoic acid
CID 61006968
2-[(4-cyanophenyl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 94725143
2-[ethyl-(2-phenacylsulfanylacetyl)amino]acetic acid
CID 119206349
2-(4-cyanophenyl)-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]acetamide
CID 62404901
2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]-2-methylpentanoic acid
CID 119192247

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]-ethylamino]acetic acid?
The IUPAC name of 2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]-ethylamino]acetic acid (CID 119206308) is 2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]-ethylamino]acetic acid is CCN(CC(=O)O)C(=O)CSCc1ccc(C#N)cc1.
What is the InChIKey of 2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]-ethylamino]acetic acid?
The InChIKey is PFXJOOKTWCPGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-2-16(8-14(18)19)13(17)10-20-9-12-5-3-11(7-15)4-6-12/h3-6H,2,8-10H2,1H3,(H,18,19).
What are the key properties of 2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]-ethylamino]acetic acid?
2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]-ethylamino]acetic acid has a molecular weight of 292.36 g/mol, XLogP of 1.72, 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]-ethylamino]acetic acid is sourced from PubChem (CID 119206308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).