3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-(3-ethyl-4-methylphenyl)propanoic acid

C20H27N3O2 — CID 155178946

IUPAC3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-(3-ethyl-4-methylphenyl)propanoic acid
SMILESCCc1cc(C(CC(=O)O)c2ccc(N(C)N)c(N)c2C)ccc1C
InChIInChI=1S/C20H27N3O2/c1-5-14-10-15(7-6-12(14)2)17(11-19(24)25)16-8-9-18(23(4)22)20(21)13(16)3/h6-10,17H,5,11,21-22H2,1-4H3,(H,24,25)
InChIKeyKADVEEDTJZMXJB-UHFFFAOYSA-N
MW341.46 g/mol
LogP3.36
Rot. Bonds6

About 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-(3-ethyl-4-methylphenyl)propanoic acid

3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-(3-ethyl-4-methylphenyl)propanoic acid (PubChem CID 155178946) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-(3-ethyl-4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-(3-ethyl-4-methylphenyl)propanoic acid
PubChem CID155178946
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-(3-ethyl-4-methylphenyl)propanoic acid
SMILESCCc1cc(C(CC(=O)O)c2ccc(N(C)N)c(N)c2C)ccc1C
InChIInChI=1S/C20H27N3O2/c1-5-14-10-15(7-6-12(14)2)17(11-19(24)25)16-8-9-18(23(4)22)20(21)13(16)3/h6-10,17H,5,11,21-22H2,1-4H3,(H,24,25)
InChIKeyKADVEEDTJZMXJB-UHFFFAOYSA-N
XLogP3.36
TPSA92.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-(3-ethyl-4-methylphenyl)propanoic acid?
The IUPAC name of 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-(3-ethyl-4-methylphenyl)propanoic acid (CID 155178946) is 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-(3-ethyl-4-methylphenyl)propanoic acid.
What is the SMILES notation for 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-(3-ethyl-4-methylphenyl)propanoic acid?
The canonical SMILES for 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-(3-ethyl-4-methylphenyl)propanoic acid is CCc1cc(C(CC(=O)O)c2ccc(N(C)N)c(N)c2C)ccc1C.
What is the InChIKey of 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-(3-ethyl-4-methylphenyl)propanoic acid?
The InChIKey is KADVEEDTJZMXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-5-14-10-15(7-6-12(14)2)17(11-19(24)25)16-8-9-18(23(4)22)20(21)13(16)3/h6-10,17H,5,11,21-22H2,1-4H3,(H,24,25).
What are the key properties of 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-(3-ethyl-4-methylphenyl)propanoic acid?
3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-(3-ethyl-4-methylphenyl)propanoic acid has a molecular weight of 341.46 g/mol, XLogP of 3.36, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-(3-ethyl-4-methylphenyl)propanoic acid is sourced from PubChem (CID 155178946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).