3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[[2-(4-methylphenyl)acetyl]amino]phenyl]pentanoic acid

C28H39FN2O3 — CID 122587728

IUPAC3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[[2-(4-methylphenyl)acetyl]amino]phenyl]pentanoic acid
SMILESCCC(CC(=O)O)c1cc(F)c(N(CC(C)C)CC(C)C)c(NC(=O)Cc2ccc(C)cc2)c1
InChIInChI=1S/C28H39FN2O3/c1-7-22(15-27(33)34)23-13-24(29)28(31(16-18(2)3)17-19(4)5)25(14-23)30-26(32)12-21-10-8-20(6)9-11-21/h8-11,13-14,18-19,22H,7,12,15-17H2,1-6H3,(H,30,32)(H,33,34)
InChIKeyFPRKMZKJRFYLQI-UHFFFAOYSA-N
MW470.63 g/mol
LogP6.40
Rot. Bonds12

About 3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[[2-(4-methylphenyl)acetyl]amino]phenyl]pentanoic acid

3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[[2-(4-methylphenyl)acetyl]amino]phenyl]pentanoic acid (PubChem CID 122587728) has the molecular formula C28H39FN2O3 and a molecular weight of 470.63 g/mol. Its IUPAC name is 3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[[2-(4-methylphenyl)acetyl]amino]phenyl]pentanoic acid.

Molecular Properties

Compound Name3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[[2-(4-methylphenyl)acetyl]amino]phenyl]pentanoic acid
PubChem CID122587728
Molecular FormulaC28H39FN2O3
Molecular Weight470.63 g/mol
Exact Mass470.29
IUPAC Name3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[[2-(4-methylphenyl)acetyl]amino]phenyl]pentanoic acid
SMILESCCC(CC(=O)O)c1cc(F)c(N(CC(C)C)CC(C)C)c(NC(=O)Cc2ccc(C)cc2)c1
InChIInChI=1S/C28H39FN2O3/c1-7-22(15-27(33)34)23-13-24(29)28(31(16-18(2)3)17-19(4)5)25(14-23)30-26(32)12-21-10-8-20(6)9-11-21/h8-11,13-14,18-19,22H,7,12,15-17H2,1-6H3,(H,30,32)(H,33,34)
InChIKeyFPRKMZKJRFYLQI-UHFFFAOYSA-N
XLogP6.40
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.63
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[[2-(4-methylphenyl)acetyl]amino]phenyl]pentanoic acid?
The IUPAC name of 3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[[2-(4-methylphenyl)acetyl]amino]phenyl]pentanoic acid (CID 122587728) is 3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[[2-(4-methylphenyl)acetyl]amino]phenyl]pentanoic acid.
What is the SMILES notation for 3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[[2-(4-methylphenyl)acetyl]amino]phenyl]pentanoic acid?
The canonical SMILES for 3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[[2-(4-methylphenyl)acetyl]amino]phenyl]pentanoic acid is CCC(CC(=O)O)c1cc(F)c(N(CC(C)C)CC(C)C)c(NC(=O)Cc2ccc(C)cc2)c1.
What is the InChIKey of 3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[[2-(4-methylphenyl)acetyl]amino]phenyl]pentanoic acid?
The InChIKey is FPRKMZKJRFYLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39FN2O3/c1-7-22(15-27(33)34)23-13-24(29)28(31(16-18(2)3)17-19(4)5)25(14-23)30-26(32)12-21-10-8-20(6)9-11-21/h8-11,13-14,18-19,22H,7,12,15-17H2,1-6H3,(H,30,32)(H,33,34).
What are the key properties of 3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[[2-(4-methylphenyl)acetyl]amino]phenyl]pentanoic acid?
3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[[2-(4-methylphenyl)acetyl]amino]phenyl]pentanoic acid has a molecular weight of 470.63 g/mol, XLogP of 6.40, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[[2-(4-methylphenyl)acetyl]amino]phenyl]pentanoic acid is sourced from PubChem (CID 122587728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).