3-[3-amino-4-[amino(ethyl)amino]-2-fluorophenyl]-3-(3-ethyl-4-methylphenyl)-2-methylpropanoic acid

C21H28FN3O2 — CID 155179032

IUPAC3-[3-amino-4-[amino(ethyl)amino]-2-fluorophenyl]-3-(3-ethyl-4-methylphenyl)-2-methylpropanoic acid
SMILESCCc1cc(C(c2ccc(N(N)CC)c(N)c2F)C(C)C(=O)O)ccc1C
InChIInChI=1S/C21H28FN3O2/c1-5-14-11-15(8-7-12(14)3)18(13(4)21(26)27)16-9-10-17(25(24)6-2)20(23)19(16)22/h7-11,13,18H,5-6,23-24H2,1-4H3,(H,26,27)
InChIKeyZJHCXXAMVKJEFM-UHFFFAOYSA-N
MW373.47 g/mol
LogP3.83
Rot. Bonds7

About 3-[3-amino-4-[amino(ethyl)amino]-2-fluorophenyl]-3-(3-ethyl-4-methylphenyl)-2-methylpropanoic acid

3-[3-amino-4-[amino(ethyl)amino]-2-fluorophenyl]-3-(3-ethyl-4-methylphenyl)-2-methylpropanoic acid (PubChem CID 155179032) has the molecular formula C21H28FN3O2 and a molecular weight of 373.47 g/mol. Its IUPAC name is 3-[3-amino-4-[amino(ethyl)amino]-2-fluorophenyl]-3-(3-ethyl-4-methylphenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-amino-4-[amino(ethyl)amino]-2-fluorophenyl]-3-(3-ethyl-4-methylphenyl)-2-methylpropanoic acid
PubChem CID155179032
Molecular FormulaC21H28FN3O2
Molecular Weight373.47 g/mol
Exact Mass373.22
IUPAC Name3-[3-amino-4-[amino(ethyl)amino]-2-fluorophenyl]-3-(3-ethyl-4-methylphenyl)-2-methylpropanoic acid
SMILESCCc1cc(C(c2ccc(N(N)CC)c(N)c2F)C(C)C(=O)O)ccc1C
InChIInChI=1S/C21H28FN3O2/c1-5-14-11-15(8-7-12(14)3)18(13(4)21(26)27)16-9-10-17(25(24)6-2)20(23)19(16)22/h7-11,13,18H,5-6,23-24H2,1-4H3,(H,26,27)
InChIKeyZJHCXXAMVKJEFM-UHFFFAOYSA-N
XLogP3.83
TPSA92.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.83
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'}

Analyze 3-[3-amino-4-[amino(ethyl)amino]-2-fluorophenyl]-3-(3-ethyl-4-methylphenyl)-2-methylpropanoic 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

cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-fluorophenyl)acetyl]amino]phenyl]cyclopropane-1-carboxylic acid
CID 118676107
3-[2-fluoro-4-[[8-methyl-1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid
CID 59368541
3-[4-[[1-[2-(dimethylamino)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid
CID 59369306
2-[3-Amino-4-[cyclohexyl-(4,4,4-trifluoro-2-methylbutyl)amino]phenyl]cyclopropane-1-carboxylic acid
CID 90458489
2-[5-Amino-4-[cyclohexyl(2-methylpropyl)amino]-2-fluorophenyl]cyclopropane-1-carboxylic acid
CID 90458792
3-[4-[Bis(2-methylpropyl)amino]-3-[(2-fluorophenyl)carbamoylamino]phenyl]butanoic acid
CID 117614884
2-[5-Amino-4-[bis(2-methylpropyl)amino]-2-fluorophenyl]cyclopropane-1-carboxylic acid
CID 118676171
(1R,2S)-2-(5-amino-4-(cyclohexyl(isobutyl)amino)-2-fluorophenyl)cyclopropanecarboxylic acid
CID 118676199
(3S)-3-[4-[cyclopropylmethyl-(2-hydroxy-2-methylpropyl)amino]-3-(4-fluoroanilino)phenyl]pentanoic acid
CID 122586251
3-[4-[Cyclopropylmethyl-(2-hydroxy-2-methylpropyl)amino]-3-(4-fluoroanilino)phenyl]pentanoic acid
CID 122586252
3-[3-Amino-4-[bis(2-methylpropyl)amino]-5-fluorophenyl]pentanoic acid
CID 122586303
3-[4-[Bis(2-methylpropyl)amino]-3-(4-ethylanilino)-5-fluorophenyl]pentanoic acid
CID 122586426

Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-4-[amino(ethyl)amino]-2-fluorophenyl]-3-(3-ethyl-4-methylphenyl)-2-methylpropanoic acid?
The IUPAC name of 3-[3-amino-4-[amino(ethyl)amino]-2-fluorophenyl]-3-(3-ethyl-4-methylphenyl)-2-methylpropanoic acid (CID 155179032) is 3-[3-amino-4-[amino(ethyl)amino]-2-fluorophenyl]-3-(3-ethyl-4-methylphenyl)-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-amino-4-[amino(ethyl)amino]-2-fluorophenyl]-3-(3-ethyl-4-methylphenyl)-2-methylpropanoic acid?
The canonical SMILES for 3-[3-amino-4-[amino(ethyl)amino]-2-fluorophenyl]-3-(3-ethyl-4-methylphenyl)-2-methylpropanoic acid is CCc1cc(C(c2ccc(N(N)CC)c(N)c2F)C(C)C(=O)O)ccc1C.
What is the InChIKey of 3-[3-amino-4-[amino(ethyl)amino]-2-fluorophenyl]-3-(3-ethyl-4-methylphenyl)-2-methylpropanoic acid?
The InChIKey is ZJHCXXAMVKJEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O2/c1-5-14-11-15(8-7-12(14)3)18(13(4)21(26)27)16-9-10-17(25(24)6-2)20(23)19(16)22/h7-11,13,18H,5-6,23-24H2,1-4H3,(H,26,27).
What are the key properties of 3-[3-amino-4-[amino(ethyl)amino]-2-fluorophenyl]-3-(3-ethyl-4-methylphenyl)-2-methylpropanoic acid?
3-[3-amino-4-[amino(ethyl)amino]-2-fluorophenyl]-3-(3-ethyl-4-methylphenyl)-2-methylpropanoic acid has a molecular weight of 373.47 g/mol, XLogP of 3.83, 7 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(ethyl)amino]-2-fluorophenyl]-3-(3-ethyl-4-methylphenyl)-2-methylpropanoic acid is sourced from PubChem (CID 155179032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).