3-[[(1-tert-butyltetrazol-5-yl)-(6-nitro-1,3-benzodioxol-5-yl)methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid

C22H22Cl2N6O6 — CID 23958871

IUPAC3-[[(1-tert-butyltetrazol-5-yl)-(6-nitro-1,3-benzodioxol-5-yl)methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid
SMILESCC(C)(C)n1nnnc1C(NC(CC(=O)O)c1ccc(Cl)c(Cl)c1)c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C22H22Cl2N6O6/c1-22(2,3)29-21(26-27-28-29)20(12-7-17-18(36-10-35-17)9-16(12)30(33)34)25-15(8-19(31)32)11-4-5-13(23)14(24)6-11/h4-7,9,15,20,25H,8,10H2,1-3H3,(H,31,32)
InChIKeyKMKIAGSTRWIJEM-UHFFFAOYSA-N
MW537.36 g/mol
LogP4.27
Rot. Bonds8

About 3-[[(1-tert-butyltetrazol-5-yl)-(6-nitro-1,3-benzodioxol-5-yl)methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid

3-[[(1-tert-butyltetrazol-5-yl)-(6-nitro-1,3-benzodioxol-5-yl)methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid (PubChem CID 23958871) has the molecular formula C22H22Cl2N6O6 and a molecular weight of 537.36 g/mol. Its IUPAC name is 3-[[(1-tert-butyltetrazol-5-yl)-(6-nitro-1,3-benzodioxol-5-yl)methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid.

Molecular Properties

Compound Name3-[[(1-tert-butyltetrazol-5-yl)-(6-nitro-1,3-benzodioxol-5-yl)methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid
PubChem CID23958871
Molecular FormulaC22H22Cl2N6O6
Molecular Weight537.36 g/mol
Exact Mass536.10
IUPAC Name3-[[(1-tert-butyltetrazol-5-yl)-(6-nitro-1,3-benzodioxol-5-yl)methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid
SMILESCC(C)(C)n1nnnc1C(NC(CC(=O)O)c1ccc(Cl)c(Cl)c1)c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C22H22Cl2N6O6/c1-22(2,3)29-21(26-27-28-29)20(12-7-17-18(36-10-35-17)9-16(12)30(33)34)25-15(8-19(31)32)11-4-5-13(23)14(24)6-11/h4-7,9,15,20,25H,8,10H2,1-3H3,(H,31,32)
InChIKeyKMKIAGSTRWIJEM-UHFFFAOYSA-N
XLogP4.27
TPSA154.53 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.36
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[[(1-tert-butyltetrazol-5-yl)-(6-nitro-1,3-benzodioxol-5-yl)methyl]amino]-3-(3,4-dichlorophenyl)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

Frequently Asked Questions

What is the IUPAC name of 3-[[(1-tert-butyltetrazol-5-yl)-(6-nitro-1,3-benzodioxol-5-yl)methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid?
The IUPAC name of 3-[[(1-tert-butyltetrazol-5-yl)-(6-nitro-1,3-benzodioxol-5-yl)methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid (CID 23958871) is 3-[[(1-tert-butyltetrazol-5-yl)-(6-nitro-1,3-benzodioxol-5-yl)methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid.
What is the SMILES notation for 3-[[(1-tert-butyltetrazol-5-yl)-(6-nitro-1,3-benzodioxol-5-yl)methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid?
The canonical SMILES for 3-[[(1-tert-butyltetrazol-5-yl)-(6-nitro-1,3-benzodioxol-5-yl)methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid is CC(C)(C)n1nnnc1C(NC(CC(=O)O)c1ccc(Cl)c(Cl)c1)c1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of 3-[[(1-tert-butyltetrazol-5-yl)-(6-nitro-1,3-benzodioxol-5-yl)methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid?
The InChIKey is KMKIAGSTRWIJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N6O6/c1-22(2,3)29-21(26-27-28-29)20(12-7-17-18(36-10-35-17)9-16(12)30(33)34)25-15(8-19(31)32)11-4-5-13(23)14(24)6-11/h4-7,9,15,20,25H,8,10H2,1-3H3,(H,31,32).
What are the key properties of 3-[[(1-tert-butyltetrazol-5-yl)-(6-nitro-1,3-benzodioxol-5-yl)methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid?
3-[[(1-tert-butyltetrazol-5-yl)-(6-nitro-1,3-benzodioxol-5-yl)methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid has a molecular weight of 537.36 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-tert-butyltetrazol-5-yl)-(6-nitro-1,3-benzodioxol-5-yl)methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid is sourced from PubChem (CID 23958871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).