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'}

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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).