3-[4-[cyclopropylmethyl-(2-hydroxy-2-methylpropyl)amino]-3-(4-fluoroanilino)phenyl]pentanoic acid

C25H33FN2O3 — CID 122586252

IUPAC3-[4-[cyclopropylmethyl-(2-hydroxy-2-methylpropyl)amino]-3-(4-fluoroanilino)phenyl]pentanoic acid
SMILESCCC(CC(=O)O)c1ccc(N(CC2CC2)CC(C)(C)O)c(Nc2ccc(F)cc2)c1
InChIInChI=1S/C25H33FN2O3/c1-4-18(14-24(29)30)19-7-12-23(28(15-17-5-6-17)16-25(2,3)31)22(13-19)27-21-10-8-20(26)9-11-21/h7-13,17-18,27,31H,4-6,14-16H2,1-3H3,(H,29,30)
InChIKeyNDVXVBAGXQFYDD-UHFFFAOYSA-N
MW428.55 g/mol
LogP5.52
Rot. Bonds11

About 3-[4-[cyclopropylmethyl-(2-hydroxy-2-methylpropyl)amino]-3-(4-fluoroanilino)phenyl]pentanoic acid

3-[4-[cyclopropylmethyl-(2-hydroxy-2-methylpropyl)amino]-3-(4-fluoroanilino)phenyl]pentanoic acid (PubChem CID 122586252) has the molecular formula C25H33FN2O3 and a molecular weight of 428.55 g/mol. Its IUPAC name is 3-[4-[cyclopropylmethyl-(2-hydroxy-2-methylpropyl)amino]-3-(4-fluoroanilino)phenyl]pentanoic acid.

Molecular Properties

Compound Name3-[4-[cyclopropylmethyl-(2-hydroxy-2-methylpropyl)amino]-3-(4-fluoroanilino)phenyl]pentanoic acid
PubChem CID122586252
Molecular FormulaC25H33FN2O3
Molecular Weight428.55 g/mol
Exact Mass428.25
IUPAC Name3-[4-[cyclopropylmethyl-(2-hydroxy-2-methylpropyl)amino]-3-(4-fluoroanilino)phenyl]pentanoic acid
SMILESCCC(CC(=O)O)c1ccc(N(CC2CC2)CC(C)(C)O)c(Nc2ccc(F)cc2)c1
InChIInChI=1S/C25H33FN2O3/c1-4-18(14-24(29)30)19-7-12-23(28(15-17-5-6-17)16-25(2,3)31)22(13-19)27-21-10-8-20(26)9-11-21/h7-13,17-18,27,31H,4-6,14-16H2,1-3H3,(H,29,30)
InChIKeyNDVXVBAGXQFYDD-UHFFFAOYSA-N
XLogP5.52
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.55
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

Dfpta
CID 118898844
Ido-IN-4
CID 118676157
(1S,2R)-2-[4-[cyclohexyl(4,4,4-trifluorobutyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 90460360
(1R,2S)-2-[4-[cyclohexyl(4,4,4-trifluorobutyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 117614157
cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-fluorophenyl)acetyl]amino]phenyl]cyclopropane-1-carboxylic acid
CID 118676107
(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 118676177
3-{4-[Cyclohexyl(2-methylpropyl)amino]-3-{[(4-methylphenyl)carbamoyl]amino}phenyl}butanoicacid
CID 90458187
4-[4-[3-(cyclopropylmethylamino)phenyl]-2,6-difluoro-N-methylanilino]butanoic acid
CID 121447540
(3R)-3-{4-[bis(2-methylpropyl)amino]-3-[2-(4-cyanophenyl)acetamido]phenyl}butanoic acid
CID 90458933
(S)-3-(4-(diisobutylamino)-3-(3-(p-tolyl)ureido)phenyl)butanoic acid
CID 90459399
cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]cyclopropane-1-carboxylic acid
CID 118676159
cis-(1S,2R)-2-[4-[bis(2-methylpropyl)amino]-3-[(3-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 118676178

Frequently Asked Questions

What is the IUPAC name of 3-[4-[cyclopropylmethyl-(2-hydroxy-2-methylpropyl)amino]-3-(4-fluoroanilino)phenyl]pentanoic acid?
The IUPAC name of 3-[4-[cyclopropylmethyl-(2-hydroxy-2-methylpropyl)amino]-3-(4-fluoroanilino)phenyl]pentanoic acid (CID 122586252) is 3-[4-[cyclopropylmethyl-(2-hydroxy-2-methylpropyl)amino]-3-(4-fluoroanilino)phenyl]pentanoic acid.
What is the SMILES notation for 3-[4-[cyclopropylmethyl-(2-hydroxy-2-methylpropyl)amino]-3-(4-fluoroanilino)phenyl]pentanoic acid?
The canonical SMILES for 3-[4-[cyclopropylmethyl-(2-hydroxy-2-methylpropyl)amino]-3-(4-fluoroanilino)phenyl]pentanoic acid is CCC(CC(=O)O)c1ccc(N(CC2CC2)CC(C)(C)O)c(Nc2ccc(F)cc2)c1.
What is the InChIKey of 3-[4-[cyclopropylmethyl-(2-hydroxy-2-methylpropyl)amino]-3-(4-fluoroanilino)phenyl]pentanoic acid?
The InChIKey is NDVXVBAGXQFYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN2O3/c1-4-18(14-24(29)30)19-7-12-23(28(15-17-5-6-17)16-25(2,3)31)22(13-19)27-21-10-8-20(26)9-11-21/h7-13,17-18,27,31H,4-6,14-16H2,1-3H3,(H,29,30).
What are the key properties of 3-[4-[cyclopropylmethyl-(2-hydroxy-2-methylpropyl)amino]-3-(4-fluoroanilino)phenyl]pentanoic acid?
3-[4-[cyclopropylmethyl-(2-hydroxy-2-methylpropyl)amino]-3-(4-fluoroanilino)phenyl]pentanoic acid has a molecular weight of 428.55 g/mol, XLogP of 5.52, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[cyclopropylmethyl-(2-hydroxy-2-methylpropyl)amino]-3-(4-fluoroanilino)phenyl]pentanoic acid is sourced from PubChem (CID 122586252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).