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

C25H30N2O6 — CID 10863376

IUPAC(2S)-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-/m0/s1
InChIKeyBNUHSSUEEVUJRX-NRFANRHFSA-N
MW454.52 g/mol
LogP2.74
Rot. Bonds9

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

(2S)-2-[[1-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]cyclopentanecarbonyl]amino]-3-hydroxypropanoic acid (PubChem CID 10863376) has the molecular formula C25H30N2O6 and a molecular weight of 454.52 g/mol. Its IUPAC name is (2S)-2-[[1-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]cyclopentanecarbonyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]cyclopentanecarbonyl]amino]-3-hydroxypropanoic acid
PubChem CID10863376
Molecular FormulaC25H30N2O6
Molecular Weight454.52 g/mol
Exact Mass454.21
IUPAC Name(2S)-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-/m0/s1
InChIKeyBNUHSSUEEVUJRX-NRFANRHFSA-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 (2S)-2-[[1-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]cyclopentanecarbonyl]amino]-3-hydroxypropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]cyclopentanecarbonyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[1-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]cyclopentanecarbonyl]amino]-3-hydroxypropanoic acid (CID 10863376) is (2S)-2-[[1-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]cyclopentanecarbonyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[1-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]cyclopentanecarbonyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-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 (2S)-2-[[1-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]cyclopentanecarbonyl]amino]-3-hydroxypropanoic acid?
The InChIKey is BNUHSSUEEVUJRX-NRFANRHFSA-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-/m0/s1.
What are the key properties of (2S)-2-[[1-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]cyclopentanecarbonyl]amino]-3-hydroxypropanoic acid?
(2S)-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 (2S)-2-[[1-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]cyclopentanecarbonyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 10863376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).