2-[[(2S)-2-(4-chlorophenoxy)-3-cyclopropylpropanoyl]amino]-5-[(3R)-3-methylpiperidin-1-yl]benzoic acid

C25H29ClN2O4 — CID 178109736

IUPAC2-[[(2S)-2-(4-chlorophenoxy)-3-cyclopropylpropanoyl]amino]-5-[(3R)-3-methylpiperidin-1-yl]benzoic acid
SMILESC[C@@H]1CCCN(c2ccc(NC(=O)[C@H](CC3CC3)Oc3ccc(Cl)cc3)c(C(=O)O)c2)C1
InChIInChI=1S/C25H29ClN2O4/c1-16-3-2-12-28(15-16)19-8-11-22(21(14-19)25(30)31)27-24(29)23(13-17-4-5-17)32-20-9-6-18(26)7-10-20/h6-11,14,16-17,23H,2-5,12-13,15H2,1H3,(H,27,29)(H,30,31)/t16-,23+/m1/s1
InChIKeySQIFPHAIHVGRLI-MWTRTKDXSA-N
MW456.97 g/mol
LogP5.46
Rot. Bonds8

About 2-[[(2S)-2-(4-chlorophenoxy)-3-cyclopropylpropanoyl]amino]-5-[(3R)-3-methylpiperidin-1-yl]benzoic acid

2-[[(2S)-2-(4-chlorophenoxy)-3-cyclopropylpropanoyl]amino]-5-[(3R)-3-methylpiperidin-1-yl]benzoic acid (PubChem CID 178109736) has the molecular formula C25H29ClN2O4 and a molecular weight of 456.97 g/mol. Its IUPAC name is 2-[[(2S)-2-(4-chlorophenoxy)-3-cyclopropylpropanoyl]amino]-5-[(3R)-3-methylpiperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[[(2S)-2-(4-chlorophenoxy)-3-cyclopropylpropanoyl]amino]-5-[(3R)-3-methylpiperidin-1-yl]benzoic acid
PubChem CID178109736
Molecular FormulaC25H29ClN2O4
Molecular Weight456.97 g/mol
Exact Mass456.18
IUPAC Name2-[[(2S)-2-(4-chlorophenoxy)-3-cyclopropylpropanoyl]amino]-5-[(3R)-3-methylpiperidin-1-yl]benzoic acid
SMILESC[C@@H]1CCCN(c2ccc(NC(=O)[C@H](CC3CC3)Oc3ccc(Cl)cc3)c(C(=O)O)c2)C1
InChIInChI=1S/C25H29ClN2O4/c1-16-3-2-12-28(15-16)19-8-11-22(21(14-19)25(30)31)27-24(29)23(13-17-4-5-17)32-20-9-6-18(26)7-10-20/h6-11,14,16-17,23H,2-5,12-13,15H2,1H3,(H,27,29)(H,30,31)/t16-,23+/m1/s1
InChIKeySQIFPHAIHVGRLI-MWTRTKDXSA-N
XLogP5.46
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.97
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[(2S)-2-(4-chlorophenoxy)-3-cyclopropylpropanoyl]amino]-5-[(3R)-3-methylpiperidin-1-yl]benzoic acid with MolForge

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Related Compounds

methyl 2-[[(2S)-2-(4-chlorophenoxy)-3-cyclopropylpropanoyl]amino]-5-[(3S)-4-fluoro-3-methylpiperazin-1-yl]benzoate
CID 178109865
2-[[(2S)-2-(4-chlorophenoxy)-4,4,4-trifluorobutanoyl]amino]-5-[(3S)-3-methylpiperazin-1-yl]benzoic acid
CID 178109784
2-(3-methylbutanoylamino)-5-[(3S)-3-methylpiperidin-1-yl]benzoic acid
CID 95054173
2-(cyclopropanecarbonylamino)-5-[(3R)-3-methylpiperidin-1-yl]benzoic acid
CID 93065765
2-[(4-methoxybenzoyl)amino]-5-(3-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146058003
2-[(4-fluorobenzoyl)amino]-5-[(3R)-3-methylpiperidin-1-yl]benzoic acid
CID 95054138
2-chloro-4-(3-methylpiperidin-1-yl)benzoic acid
CID 62945909
2-[[(2S)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4,4-trifluorobutanoyl]amino]-5-[(3R)-3-methylpiperidin-1-yl]benzoic acid
CID 178109781
2-(4-chlorophenoxy)-N-[4-(3-methylpyrrolidin-1-yl)phenyl]propanamide
CID 56559401
(2S)-2-(4-chlorophenoxy)-N-[4-[(2S)-2,6-dimethylmorpholin-4-yl]-2-(2H-tetrazol-5-yl)phenyl]-4,4-difluorobutanamide
CID 178109558
2,4-dichloro-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]benzamide
CID 132659437
2,4-dichloro-N-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide
CID 99994549

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-(4-chlorophenoxy)-3-cyclopropylpropanoyl]amino]-5-[(3R)-3-methylpiperidin-1-yl]benzoic acid?
The IUPAC name of 2-[[(2S)-2-(4-chlorophenoxy)-3-cyclopropylpropanoyl]amino]-5-[(3R)-3-methylpiperidin-1-yl]benzoic acid (CID 178109736) is 2-[[(2S)-2-(4-chlorophenoxy)-3-cyclopropylpropanoyl]amino]-5-[(3R)-3-methylpiperidin-1-yl]benzoic acid.
What is the SMILES notation for 2-[[(2S)-2-(4-chlorophenoxy)-3-cyclopropylpropanoyl]amino]-5-[(3R)-3-methylpiperidin-1-yl]benzoic acid?
The canonical SMILES for 2-[[(2S)-2-(4-chlorophenoxy)-3-cyclopropylpropanoyl]amino]-5-[(3R)-3-methylpiperidin-1-yl]benzoic acid is C[C@@H]1CCCN(c2ccc(NC(=O)[C@H](CC3CC3)Oc3ccc(Cl)cc3)c(C(=O)O)c2)C1.
What is the InChIKey of 2-[[(2S)-2-(4-chlorophenoxy)-3-cyclopropylpropanoyl]amino]-5-[(3R)-3-methylpiperidin-1-yl]benzoic acid?
The InChIKey is SQIFPHAIHVGRLI-MWTRTKDXSA-N. The full InChI is InChI=1S/C25H29ClN2O4/c1-16-3-2-12-28(15-16)19-8-11-22(21(14-19)25(30)31)27-24(29)23(13-17-4-5-17)32-20-9-6-18(26)7-10-20/h6-11,14,16-17,23H,2-5,12-13,15H2,1H3,(H,27,29)(H,30,31)/t16-,23+/m1/s1.
What are the key properties of 2-[[(2S)-2-(4-chlorophenoxy)-3-cyclopropylpropanoyl]amino]-5-[(3R)-3-methylpiperidin-1-yl]benzoic acid?
2-[[(2S)-2-(4-chlorophenoxy)-3-cyclopropylpropanoyl]amino]-5-[(3R)-3-methylpiperidin-1-yl]benzoic acid has a molecular weight of 456.97 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-(4-chlorophenoxy)-3-cyclopropylpropanoyl]amino]-5-[(3R)-3-methylpiperidin-1-yl]benzoic acid is sourced from PubChem (CID 178109736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).