2-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]acetic acid

C23H29F2N3O3 — CID 130303088

IUPAC2-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]acetic acid
SMILESCC(C)CN(CC(C)C)c1ccc(CC(=O)O)cc1NC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C23H29F2N3O3/c1-14(2)12-28(13-15(3)4)21-8-5-16(10-22(29)30)9-20(21)27-23(31)26-19-7-6-17(24)11-18(19)25/h5-9,11,14-15H,10,12-13H2,1-4H3,(H,29,30)(H2,26,27,31)
InChIKeyKPJVALPKFGGSLA-UHFFFAOYSA-N
MW433.50 g/mol
LogP5.35
Rot. Bonds9

About 2-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]acetic acid

2-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]acetic acid (PubChem CID 130303088) has the molecular formula C23H29F2N3O3 and a molecular weight of 433.50 g/mol. Its IUPAC name is 2-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]acetic acid
PubChem CID130303088
Molecular FormulaC23H29F2N3O3
Molecular Weight433.50 g/mol
Exact Mass433.22
IUPAC Name2-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]acetic acid
SMILESCC(C)CN(CC(C)C)c1ccc(CC(=O)O)cc1NC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C23H29F2N3O3/c1-14(2)12-28(13-15(3)4)21-8-5-16(10-22(29)30)9-20(21)27-23(31)26-19-7-6-17(24)11-18(19)25/h5-9,11,14-15H,10,12-13H2,1-4H3,(H,29,30)(H2,26,27,31)
InChIKeyKPJVALPKFGGSLA-UHFFFAOYSA-N
XLogP5.35
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.50
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]acetic 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

1-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 130303179
methyl 2-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenoxy]-2-methylpropanoate
CID 130331254
4-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]oxane-4-carboxylic acid
CID 130303120
ethyl 3-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]but-2-enoate
CID 150474491
2-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid
CID 121469094
2-[4-[bis(2-methylpropyl)amino]-5-[(4-chloro-2-fluorophenyl)carbamoylamino]-2-fluorophenyl]benzoic acid
CID 121474541
1-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenyl]cyclopropane-1-carboxylic acid
CID 157085316
cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[(4-fluorophenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 118676125
1-(2,4-difluorophenyl)-3-(2-fluoro-4-propan-2-ylphenyl)urea
CID 146780735
1-[2-[bis(2-methylpropyl)amino]-5-[(1Z)-1-hydrazinyl-1-hydrazinylidenepropan-2-yl]phenyl]-3-(4-fluoro-2-methylphenyl)urea
CID 145351307
1-(2,4-difluorophenyl)-3-(4-hydroxybutan-2-yl)urea
CID 78998254
2-[(2,4-difluorophenyl)carbamoylamino]propanoic acid
CID 43288482

Frequently Asked Questions

What is the IUPAC name of 2-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]acetic acid?
The IUPAC name of 2-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]acetic acid (CID 130303088) is 2-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]acetic acid is CC(C)CN(CC(C)C)c1ccc(CC(=O)O)cc1NC(=O)Nc1ccc(F)cc1F.
What is the InChIKey of 2-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]acetic acid?
The InChIKey is KPJVALPKFGGSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2N3O3/c1-14(2)12-28(13-15(3)4)21-8-5-16(10-22(29)30)9-20(21)27-23(31)26-19-7-6-17(24)11-18(19)25/h5-9,11,14-15H,10,12-13H2,1-4H3,(H,29,30)(H2,26,27,31).
What are the key properties of 2-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]acetic acid?
2-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]acetic acid has a molecular weight of 433.50 g/mol, XLogP of 5.35, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]acetic acid is sourced from PubChem (CID 130303088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).