(3R)-3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(3,4-dimethylphenyl)propanoic acid

C20H27N3O2 — CID 155178952

IUPAC(3R)-3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(3,4-dimethylphenyl)propanoic acid
SMILESCCN(N)c1ccc([C@H](CC(=O)O)c2ccc(C)c(C)c2)c(C)c1N
InChIInChI=1S/C20H27N3O2/c1-5-23(22)18-9-8-16(14(4)20(18)21)17(11-19(24)25)15-7-6-12(2)13(3)10-15/h6-10,17H,5,11,21-22H2,1-4H3,(H,24,25)/t17-/m1/s1
InChIKeyFGRLWZWIHGPTKR-QGZVFWFLSA-N
MW341.46 g/mol
LogP3.50
Rot. Bonds6

About (3R)-3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(3,4-dimethylphenyl)propanoic acid

(3R)-3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(3,4-dimethylphenyl)propanoic acid (PubChem CID 155178952) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is (3R)-3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(3,4-dimethylphenyl)propanoic acid.

Molecular Properties

Compound Name(3R)-3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(3,4-dimethylphenyl)propanoic acid
PubChem CID155178952
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name(3R)-3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(3,4-dimethylphenyl)propanoic acid
SMILESCCN(N)c1ccc([C@H](CC(=O)O)c2ccc(C)c(C)c2)c(C)c1N
InChIInChI=1S/C20H27N3O2/c1-5-23(22)18-9-8-16(14(4)20(18)21)17(11-19(24)25)15-7-6-12(2)13(3)10-15/h6-10,17H,5,11,21-22H2,1-4H3,(H,24,25)/t17-/m1/s1
InChIKeyFGRLWZWIHGPTKR-QGZVFWFLSA-N
XLogP3.50
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 ≤ 53.50
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 (3R)-3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(3,4-dimethylphenyl)propanoic acid?
The IUPAC name of (3R)-3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(3,4-dimethylphenyl)propanoic acid (CID 155178952) is (3R)-3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(3,4-dimethylphenyl)propanoic acid.
What is the SMILES notation for (3R)-3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(3,4-dimethylphenyl)propanoic acid?
The canonical SMILES for (3R)-3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(3,4-dimethylphenyl)propanoic acid is CCN(N)c1ccc([C@H](CC(=O)O)c2ccc(C)c(C)c2)c(C)c1N.
What is the InChIKey of (3R)-3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(3,4-dimethylphenyl)propanoic acid?
The InChIKey is FGRLWZWIHGPTKR-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-5-23(22)18-9-8-16(14(4)20(18)21)17(11-19(24)25)15-7-6-12(2)13(3)10-15/h6-10,17H,5,11,21-22H2,1-4H3,(H,24,25)/t17-/m1/s1.
What are the key properties of (3R)-3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(3,4-dimethylphenyl)propanoic acid?
(3R)-3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(3,4-dimethylphenyl)propanoic acid has a molecular weight of 341.46 g/mol, XLogP of 3.50, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(3,4-dimethylphenyl)propanoic acid is sourced from PubChem (CID 155178952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).