(3R)-3-[3-(4-chloroanilino)-4-[(1R)-1-methoxyethyl]phenyl]pentanoic acid

C20H24ClNO3 — CID 146430891

IUPAC(3R)-3-[3-(4-chloroanilino)-4-[(1R)-1-methoxyethyl]phenyl]pentanoic acid
SMILESCC[C@H](CC(=O)O)c1ccc([C@@H](C)OC)c(Nc2ccc(Cl)cc2)c1
InChIInChI=1S/C20H24ClNO3/c1-4-14(12-20(23)24)15-5-10-18(13(2)25-3)19(11-15)22-17-8-6-16(21)7-9-17/h5-11,13-14,22H,4,12H2,1-3H3,(H,23,24)/t13-,14-/m1/s1
InChIKeyPIOFRJZPZXUHIN-ZIAGYGMSSA-N
MW361.87 g/mol
LogP5.76
Rot. Bonds8

About (3R)-3-[3-(4-chloroanilino)-4-[(1R)-1-methoxyethyl]phenyl]pentanoic acid

(3R)-3-[3-(4-chloroanilino)-4-[(1R)-1-methoxyethyl]phenyl]pentanoic acid (PubChem CID 146430891) has the molecular formula C20H24ClNO3 and a molecular weight of 361.87 g/mol. Its IUPAC name is (3R)-3-[3-(4-chloroanilino)-4-[(1R)-1-methoxyethyl]phenyl]pentanoic acid.

Molecular Properties

Compound Name(3R)-3-[3-(4-chloroanilino)-4-[(1R)-1-methoxyethyl]phenyl]pentanoic acid
PubChem CID146430891
Molecular FormulaC20H24ClNO3
Molecular Weight361.87 g/mol
Exact Mass361.14
IUPAC Name(3R)-3-[3-(4-chloroanilino)-4-[(1R)-1-methoxyethyl]phenyl]pentanoic acid
SMILESCC[C@H](CC(=O)O)c1ccc([C@@H](C)OC)c(Nc2ccc(Cl)cc2)c1
InChIInChI=1S/C20H24ClNO3/c1-4-14(12-20(23)24)15-5-10-18(13(2)25-3)19(11-15)22-17-8-6-16(21)7-9-17/h5-11,13-14,22H,4,12H2,1-3H3,(H,23,24)/t13-,14-/m1/s1
InChIKeyPIOFRJZPZXUHIN-ZIAGYGMSSA-N
XLogP5.76
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.87
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(4-chloroanilino)-4-[(1S)-2,2,2-trifluoro-1-methoxyethyl]phenyl]pentanoic acid
CID 146422184
(3R)-3-[3-(4-chloroanilino)-4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]phenyl]-4-methoxybutanoic acid
CID 146422233
(3R)-3-[3-(4-cyanoanilino)-4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]phenyl]pentanoic acid
CID 146422307
3-[3-(4-chloroanilino)-4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]pentanoic acid
CID 146423480
3-[4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]-3-(4-fluoroanilino)phenyl]pentanoic acid
CID 146422227
(3S)-3-[4-[(1R)-1-ethoxyethyl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid
CID 146430882
(3S)-3-[3-[(2-methylpyrimidin-5-yl)amino]-4-[(1S)-2,2,2-trifluoro-1-methoxyethyl]phenyl]pentanoic acid
CID 146422230
(3S)-3-[4-[bis(2-methylpropyl)amino]-3-(4-chloroanilino)phenyl]-5-cyclopenta-2,4-dien-1-ylpentanoic acid
CID 163779027
3-[4-[cyclohexyl(2-methylpropyl)amino]-3-(4-ethoxyanilino)phenyl]pentanoic acid
CID 122586992
3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-(1-ethoxy-2,2,2-trifluoroethyl)phenyl]pentanoic acid
CID 146422256
3-[4-(1-ethoxy-2,2,2-trifluoroethyl)-3-[(2-methylpyrimidin-5-yl)amino]phenyl]pentanoic acid
CID 146422270
(3S)-3-(4-chlorophenyl)-5-methoxy-5-oxopentanoic acid
CID 44516385

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-(4-chloroanilino)-4-[(1R)-1-methoxyethyl]phenyl]pentanoic acid?
The IUPAC name of (3R)-3-[3-(4-chloroanilino)-4-[(1R)-1-methoxyethyl]phenyl]pentanoic acid (CID 146430891) is (3R)-3-[3-(4-chloroanilino)-4-[(1R)-1-methoxyethyl]phenyl]pentanoic acid.
What is the SMILES notation for (3R)-3-[3-(4-chloroanilino)-4-[(1R)-1-methoxyethyl]phenyl]pentanoic acid?
The canonical SMILES for (3R)-3-[3-(4-chloroanilino)-4-[(1R)-1-methoxyethyl]phenyl]pentanoic acid is CC[C@H](CC(=O)O)c1ccc([C@@H](C)OC)c(Nc2ccc(Cl)cc2)c1.
What is the InChIKey of (3R)-3-[3-(4-chloroanilino)-4-[(1R)-1-methoxyethyl]phenyl]pentanoic acid?
The InChIKey is PIOFRJZPZXUHIN-ZIAGYGMSSA-N. The full InChI is InChI=1S/C20H24ClNO3/c1-4-14(12-20(23)24)15-5-10-18(13(2)25-3)19(11-15)22-17-8-6-16(21)7-9-17/h5-11,13-14,22H,4,12H2,1-3H3,(H,23,24)/t13-,14-/m1/s1.
What are the key properties of (3R)-3-[3-(4-chloroanilino)-4-[(1R)-1-methoxyethyl]phenyl]pentanoic acid?
(3R)-3-[3-(4-chloroanilino)-4-[(1R)-1-methoxyethyl]phenyl]pentanoic acid has a molecular weight of 361.87 g/mol, XLogP of 5.76, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-(4-chloroanilino)-4-[(1R)-1-methoxyethyl]phenyl]pentanoic acid is sourced from PubChem (CID 146430891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).