2-acetamido-3-[4-(1,2,2-tricyanoethenylamino)phenyl]propanoic acid

C16H13N5O3 — CID 168608495

IUPAC2-acetamido-3-[4-(1,2,2-tricyanoethenylamino)phenyl]propanoic acid
SMILESCC(=O)NC(Cc1ccc(NC(C#N)=C(C#N)C#N)cc1)C(=O)O
InChIInChI=1S/C16H13N5O3/c1-10(22)20-14(16(23)24)6-11-2-4-13(5-3-11)21-15(9-19)12(7-17)8-18/h2-5,14,21H,6H2,1H3,(H,20,22)(H,23,24)
InChIKeyUPWACVZAJUQPHB-UHFFFAOYSA-N
MW323.31 g/mol
LogP1.06
Rot. Bonds6

About 2-acetamido-3-[4-(1,2,2-tricyanoethenylamino)phenyl]propanoic acid

2-acetamido-3-[4-(1,2,2-tricyanoethenylamino)phenyl]propanoic acid (PubChem CID 168608495) has the molecular formula C16H13N5O3 and a molecular weight of 323.31 g/mol. Its IUPAC name is 2-acetamido-3-[4-(1,2,2-tricyanoethenylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[4-(1,2,2-tricyanoethenylamino)phenyl]propanoic acid
PubChem CID168608495
Molecular FormulaC16H13N5O3
Molecular Weight323.31 g/mol
Exact Mass323.10
IUPAC Name2-acetamido-3-[4-(1,2,2-tricyanoethenylamino)phenyl]propanoic acid
SMILESCC(=O)NC(Cc1ccc(NC(C#N)=C(C#N)C#N)cc1)C(=O)O
InChIInChI=1S/C16H13N5O3/c1-10(22)20-14(16(23)24)6-11-2-4-13(5-3-11)21-15(9-19)12(7-17)8-18/h2-5,14,21H,6H2,1H3,(H,20,22)(H,23,24)
InChIKeyUPWACVZAJUQPHB-UHFFFAOYSA-N
XLogP1.06
TPSA149.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-acetamido-3-[4-(1,2,2-tricyanoethenylamino)phenyl]propanoic 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-acetamido-3-(4-methylphenyl)propanoic acid
CID 4528620
2-[4-(cyanomethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168610798
2-acetamido-3-(4-boronophenyl)propanoic acid
CID 72627400
2-acetamido-3-[4-(2,3-dihydroxypropylamino)phenyl]propanoic acid
CID 168596174
2-acetamido-N-(cyanomethyl)-3-(4-hydroxyphenyl)propanamide
CID 87927995
(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658
(2S)-2-acetamido-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 6710868
(2S)-2-acetamido-3-[4-[[3-(aminomethylamino)benzoyl]amino]phenyl]propanoic acid
CID 70098725
2-acetamido-3-(4-chlorophenyl)propanoic acid;(2S)-2-amino-3-(4-chlorophenyl)propanoic acid
CID 158648448
(2S)-2-acetamido-3-[4-[bis(hydroxymethyl)silyloxy]phenyl]propanoic acid
CID 154730946
ethyl N-[4-(1,2,2-tricyanoethenylamino)phenyl]carbamate
CID 168606743
N-[4-(1,2,2-tricyanoethenylamino)phenyl]butanamide
CID 168609139

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[4-(1,2,2-tricyanoethenylamino)phenyl]propanoic acid?
The IUPAC name of 2-acetamido-3-[4-(1,2,2-tricyanoethenylamino)phenyl]propanoic acid (CID 168608495) is 2-acetamido-3-[4-(1,2,2-tricyanoethenylamino)phenyl]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[4-(1,2,2-tricyanoethenylamino)phenyl]propanoic acid?
The canonical SMILES for 2-acetamido-3-[4-(1,2,2-tricyanoethenylamino)phenyl]propanoic acid is CC(=O)NC(Cc1ccc(NC(C#N)=C(C#N)C#N)cc1)C(=O)O.
What is the InChIKey of 2-acetamido-3-[4-(1,2,2-tricyanoethenylamino)phenyl]propanoic acid?
The InChIKey is UPWACVZAJUQPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O3/c1-10(22)20-14(16(23)24)6-11-2-4-13(5-3-11)21-15(9-19)12(7-17)8-18/h2-5,14,21H,6H2,1H3,(H,20,22)(H,23,24).
What are the key properties of 2-acetamido-3-[4-(1,2,2-tricyanoethenylamino)phenyl]propanoic acid?
2-acetamido-3-[4-(1,2,2-tricyanoethenylamino)phenyl]propanoic acid has a molecular weight of 323.31 g/mol, XLogP of 1.06, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[4-(1,2,2-tricyanoethenylamino)phenyl]propanoic acid is sourced from PubChem (CID 168608495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).