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

C25H33FN2O3 — CID 122586251

IUPAC(3S)-3-[4-[cyclopropylmethyl-(2-hydroxy-2-methylpropyl)amino]-3-(4-fluoroanilino)phenyl]pentanoic acid
SMILESCC[C@@H](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)/t18-/m0/s1
InChIKeyNDVXVBAGXQFYDD-SFHVURJKSA-N
MW428.55 g/mol
LogP5.52
Rot. Bonds11

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

(3S)-3-[4-[cyclopropylmethyl-(2-hydroxy-2-methylpropyl)amino]-3-(4-fluoroanilino)phenyl]pentanoic acid (PubChem CID 122586251) has the molecular formula C25H33FN2O3 and a molecular weight of 428.55 g/mol. Its IUPAC name is (3S)-3-[4-[cyclopropylmethyl-(2-hydroxy-2-methylpropyl)amino]-3-(4-fluoroanilino)phenyl]pentanoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[cyclopropylmethyl-(2-hydroxy-2-methylpropyl)amino]-3-(4-fluoroanilino)phenyl]pentanoic acid
PubChem CID122586251
Molecular FormulaC25H33FN2O3
Molecular Weight428.55 g/mol
Exact Mass428.25
IUPAC Name(3S)-3-[4-[cyclopropylmethyl-(2-hydroxy-2-methylpropyl)amino]-3-(4-fluoroanilino)phenyl]pentanoic acid
SMILESCC[C@@H](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)/t18-/m0/s1
InChIKeyNDVXVBAGXQFYDD-SFHVURJKSA-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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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[cyclopropylmethyl-(2-hydroxy-2-methylpropyl)amino]-3-(4-fluoroanilino)phenyl]pentanoic acid?
The IUPAC name of (3S)-3-[4-[cyclopropylmethyl-(2-hydroxy-2-methylpropyl)amino]-3-(4-fluoroanilino)phenyl]pentanoic acid (CID 122586251) is (3S)-3-[4-[cyclopropylmethyl-(2-hydroxy-2-methylpropyl)amino]-3-(4-fluoroanilino)phenyl]pentanoic acid.
What is the SMILES notation for (3S)-3-[4-[cyclopropylmethyl-(2-hydroxy-2-methylpropyl)amino]-3-(4-fluoroanilino)phenyl]pentanoic acid?
The canonical SMILES for (3S)-3-[4-[cyclopropylmethyl-(2-hydroxy-2-methylpropyl)amino]-3-(4-fluoroanilino)phenyl]pentanoic acid is CC[C@@H](CC(=O)O)c1ccc(N(CC2CC2)CC(C)(C)O)c(Nc2ccc(F)cc2)c1.
What is the InChIKey of (3S)-3-[4-[cyclopropylmethyl-(2-hydroxy-2-methylpropyl)amino]-3-(4-fluoroanilino)phenyl]pentanoic acid?
The InChIKey is NDVXVBAGXQFYDD-SFHVURJKSA-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)/t18-/m0/s1.
What are the key properties of (3S)-3-[4-[cyclopropylmethyl-(2-hydroxy-2-methylpropyl)amino]-3-(4-fluoroanilino)phenyl]pentanoic acid?
(3S)-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 (3S)-3-[4-[cyclopropylmethyl-(2-hydroxy-2-methylpropyl)amino]-3-(4-fluoroanilino)phenyl]pentanoic acid is sourced from PubChem (CID 122586251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).