(2R)-2-[[1-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]cyclopentanecarbonyl]amino]-3-hydroxypropanoic acid

C25H30N2O6 — CID 11048711

IUPAC(2R)-2-[[1-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]cyclopentanecarbonyl]amino]-3-hydroxypropanoic acid
SMILESCc1cc(C)cc(NC(=O)Cc2ccc(OC3(C(=O)N[C@H](CO)C(=O)O)CCCC3)cc2)c1
InChIInChI=1S/C25H30N2O6/c1-16-11-17(2)13-19(12-16)26-22(29)14-18-5-7-20(8-6-18)33-25(9-3-4-10-25)24(32)27-21(15-28)23(30)31/h5-8,11-13,21,28H,3-4,9-10,14-15H2,1-2H3,(H,26,29)(H,27,32)(H,30,31)/t21-/m1/s1
InChIKeyBNUHSSUEEVUJRX-OAQYLSRUSA-N
MW454.52 g/mol
LogP2.74
Rot. Bonds9

About (2R)-2-[[1-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]cyclopentanecarbonyl]amino]-3-hydroxypropanoic acid

(2R)-2-[[1-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]cyclopentanecarbonyl]amino]-3-hydroxypropanoic acid (PubChem CID 11048711) has the molecular formula C25H30N2O6 and a molecular weight of 454.52 g/mol. Its IUPAC name is (2R)-2-[[1-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]cyclopentanecarbonyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[1-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]cyclopentanecarbonyl]amino]-3-hydroxypropanoic acid
PubChem CID11048711
Molecular FormulaC25H30N2O6
Molecular Weight454.52 g/mol
Exact Mass454.21
IUPAC Name(2R)-2-[[1-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]cyclopentanecarbonyl]amino]-3-hydroxypropanoic acid
SMILESCc1cc(C)cc(NC(=O)Cc2ccc(OC3(C(=O)N[C@H](CO)C(=O)O)CCCC3)cc2)c1
InChIInChI=1S/C25H30N2O6/c1-16-11-17(2)13-19(12-16)26-22(29)14-18-5-7-20(8-6-18)33-25(9-3-4-10-25)24(32)27-21(15-28)23(30)31/h5-8,11-13,21,28H,3-4,9-10,14-15H2,1-2H3,(H,26,29)(H,27,32)(H,30,31)/t21-/m1/s1
InChIKeyBNUHSSUEEVUJRX-OAQYLSRUSA-N
XLogP2.74
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[[1-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]cyclopentanecarbonyl]amino]-3-hydroxypropanoic acid with MolForge

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Related Compounds

methyl (2S)-2-[[1-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]cyclopentanecarbonyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 11813566
(2S)-2-[[1-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]cyclopentanecarbonyl]amino]-3-indol-1-ylpropanoic acid
CID 10907776
methyl (2S)-2-[[1-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]cyclopentanecarbonyl]amino]-3-indol-1-ylpropanoate
CID 11039060
4-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]oxane-4-carboxylic acid
CID 10619981
(2S)-2-[(3,5-dimethylphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61191039
2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]-2-phenylacetic acid
CID 20783005
2-[[2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]-2-methylpropanoyl]amino]pentanedioic acid
CID 22482942
(2S)-2-[cyclopentanecarbonyl-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]amino]-3-methylbutanoic acid
CID 91300066
CID 6331796
CID 6331796
3-[2-(3,5-dimethylanilino)-2-oxoethyl]-1-phenoxycyclopentane-1-carboxylic acid
CID 57079100
(2R)-3-hydroxy-2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]propanoic acid
CID 80751533
1-(4-ethylphenoxy)cyclopentane-1-carboxylic acid
CID 82129224

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[1-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]cyclopentanecarbonyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of (2R)-2-[[1-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]cyclopentanecarbonyl]amino]-3-hydroxypropanoic acid (CID 11048711) is (2R)-2-[[1-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]cyclopentanecarbonyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2R)-2-[[1-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]cyclopentanecarbonyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2R)-2-[[1-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]cyclopentanecarbonyl]amino]-3-hydroxypropanoic acid is Cc1cc(C)cc(NC(=O)Cc2ccc(OC3(C(=O)N[C@H](CO)C(=O)O)CCCC3)cc2)c1.
What is the InChIKey of (2R)-2-[[1-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]cyclopentanecarbonyl]amino]-3-hydroxypropanoic acid?
The InChIKey is BNUHSSUEEVUJRX-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H30N2O6/c1-16-11-17(2)13-19(12-16)26-22(29)14-18-5-7-20(8-6-18)33-25(9-3-4-10-25)24(32)27-21(15-28)23(30)31/h5-8,11-13,21,28H,3-4,9-10,14-15H2,1-2H3,(H,26,29)(H,27,32)(H,30,31)/t21-/m1/s1.
What are the key properties of (2R)-2-[[1-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]cyclopentanecarbonyl]amino]-3-hydroxypropanoic acid?
(2R)-2-[[1-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]cyclopentanecarbonyl]amino]-3-hydroxypropanoic acid has a molecular weight of 454.52 g/mol, XLogP of 2.74, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[1-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]cyclopentanecarbonyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 11048711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).