4-[[2-amino-2-(aminohydrazinylidene)acetyl]amino]-6-[4-(3-chlorophenyl)phenyl]-2-methylhexanoic acid

C21H26ClN5O3 — CID 91224513

IUPAC4-[[2-amino-2-(aminohydrazinylidene)acetyl]amino]-6-[4-(3-chlorophenyl)phenyl]-2-methylhexanoic acid
SMILESCC(CC(CCc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)C(N)=NNN)C(=O)O
InChIInChI=1S/C21H26ClN5O3/c1-13(21(29)30)11-18(25-20(28)19(23)26-27-24)10-7-14-5-8-15(9-6-14)16-3-2-4-17(22)12-16/h2-6,8-9,12-13,18,27H,7,10-11,24H2,1H3,(H2,23,26)(H,25,28)(H,29,30)
InChIKeyTVCXBUYJUAFYEV-UHFFFAOYSA-N
MW431.92 g/mol
LogP2.27
Rot. Bonds9

About 4-[[2-amino-2-(aminohydrazinylidene)acetyl]amino]-6-[4-(3-chlorophenyl)phenyl]-2-methylhexanoic acid

4-[[2-amino-2-(aminohydrazinylidene)acetyl]amino]-6-[4-(3-chlorophenyl)phenyl]-2-methylhexanoic acid (PubChem CID 91224513) has the molecular formula C21H26ClN5O3 and a molecular weight of 431.92 g/mol. Its IUPAC name is 4-[[2-amino-2-(aminohydrazinylidene)acetyl]amino]-6-[4-(3-chlorophenyl)phenyl]-2-methylhexanoic acid.

Molecular Properties

Compound Name4-[[2-amino-2-(aminohydrazinylidene)acetyl]amino]-6-[4-(3-chlorophenyl)phenyl]-2-methylhexanoic acid
PubChem CID91224513
Molecular FormulaC21H26ClN5O3
Molecular Weight431.92 g/mol
Exact Mass431.17
IUPAC Name4-[[2-amino-2-(aminohydrazinylidene)acetyl]amino]-6-[4-(3-chlorophenyl)phenyl]-2-methylhexanoic acid
SMILESCC(CC(CCc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)C(N)=NNN)C(=O)O
InChIInChI=1S/C21H26ClN5O3/c1-13(21(29)30)11-18(25-20(28)19(23)26-27-24)10-7-14-5-8-15(9-6-14)16-3-2-4-17(22)12-16/h2-6,8-9,12-13,18,27H,7,10-11,24H2,1H3,(H2,23,26)(H,25,28)(H,29,30)
InChIKeyTVCXBUYJUAFYEV-UHFFFAOYSA-N
XLogP2.27
TPSA142.83 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.92
LogP ≤ 52.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[[2-amino-2-(aminohydrazinylidene)acetyl]amino]-6-[4-(3-chlorophenyl)phenyl]-2-methylhexanoic 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

(2R)-4-[[(Z)-4-amino-2-hydroxy-4-oxobut-2-enoyl]amino]-5-[4-(3-chlorophenyl)phenyl]-2-methylpentanoic acid
CID 126724494
5-[4-(3-chlorophenyl)phenyl]-2-methylpentanoic acid
CID 154249541
2-[[1-[4-(3-chlorophenyl)phenyl]-6-ethoxy-5-methyl-6-oxohexan-3-yl]carbamoyl]pyrimidine-4-carboxylic acid
CID 91297682
3-[[(2S,4S)-4-carboxy-1-[4-(3-chlorophenyl)phenyl]pentan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid
CID 59608211
(3R)-3-[(4-amino-2,4-dioxobutanoyl)amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid
CID 91550310
2-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-hydroxy-5-oxo-5-propan-2-yloxypentan-2-yl]amino]-2-oxoacetic acid
CID 126659728
5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[2-[2-(2-methylpropyl)hydrazinyl]-2-oxoacetyl]amino]pentanoic acid
CID 90389414
(2S)-3-[4-(3-chlorophenyl)phenyl]-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoic acid
CID 68754713
4-[[(2S,4R)-1-[4-(3-chlorophenyl)phenyl]-5-ethoxy-4-methyl-5-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 68756903
(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(2-oxo-3-phenylpropanoyl)amino]pentanoic acid
CID 78324883
(2R,4R)-4-[[2-(4-carbamoylpiperidin-1-yl)-2-oxoacetyl]amino]-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoic acid
CID 90387626
4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoic acid
CID 123714771

Frequently Asked Questions

What is the IUPAC name of 4-[[2-amino-2-(aminohydrazinylidene)acetyl]amino]-6-[4-(3-chlorophenyl)phenyl]-2-methylhexanoic acid?
The IUPAC name of 4-[[2-amino-2-(aminohydrazinylidene)acetyl]amino]-6-[4-(3-chlorophenyl)phenyl]-2-methylhexanoic acid (CID 91224513) is 4-[[2-amino-2-(aminohydrazinylidene)acetyl]amino]-6-[4-(3-chlorophenyl)phenyl]-2-methylhexanoic acid.
What is the SMILES notation for 4-[[2-amino-2-(aminohydrazinylidene)acetyl]amino]-6-[4-(3-chlorophenyl)phenyl]-2-methylhexanoic acid?
The canonical SMILES for 4-[[2-amino-2-(aminohydrazinylidene)acetyl]amino]-6-[4-(3-chlorophenyl)phenyl]-2-methylhexanoic acid is CC(CC(CCc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)C(N)=NNN)C(=O)O.
What is the InChIKey of 4-[[2-amino-2-(aminohydrazinylidene)acetyl]amino]-6-[4-(3-chlorophenyl)phenyl]-2-methylhexanoic acid?
The InChIKey is TVCXBUYJUAFYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5O3/c1-13(21(29)30)11-18(25-20(28)19(23)26-27-24)10-7-14-5-8-15(9-6-14)16-3-2-4-17(22)12-16/h2-6,8-9,12-13,18,27H,7,10-11,24H2,1H3,(H2,23,26)(H,25,28)(H,29,30).
What are the key properties of 4-[[2-amino-2-(aminohydrazinylidene)acetyl]amino]-6-[4-(3-chlorophenyl)phenyl]-2-methylhexanoic acid?
4-[[2-amino-2-(aminohydrazinylidene)acetyl]amino]-6-[4-(3-chlorophenyl)phenyl]-2-methylhexanoic acid has a molecular weight of 431.92 g/mol, XLogP of 2.27, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-amino-2-(aminohydrazinylidene)acetyl]amino]-6-[4-(3-chlorophenyl)phenyl]-2-methylhexanoic acid is sourced from PubChem (CID 91224513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).