ethyl (2R)-2-[[3,5-dichloro-2-hydroxy-4-(2-piperidin-4-ylethoxy)benzoyl]amino]-3-phenylpropanoate

C25H30Cl2N2O5 — CID 59901922

IUPACethyl (2R)-2-[[3,5-dichloro-2-hydroxy-4-(2-piperidin-4-ylethoxy)benzoyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cc(Cl)c(OCCC2CCNCC2)c(Cl)c1O
InChIInChI=1S/C25H30Cl2N2O5/c1-2-33-25(32)20(14-17-6-4-3-5-7-17)29-24(31)18-15-19(26)23(21(27)22(18)30)34-13-10-16-8-11-28-12-9-16/h3-7,15-16,20,28,30H,2,8-14H2,1H3,(H,29,31)/t20-/m1/s1
InChIKeyYTCOQDAEQIOMJN-HXUWFJFHSA-N
MW509.43 g/mol
LogP4.37
Rot. Bonds10

About ethyl (2R)-2-[[3,5-dichloro-2-hydroxy-4-(2-piperidin-4-ylethoxy)benzoyl]amino]-3-phenylpropanoate

ethyl (2R)-2-[[3,5-dichloro-2-hydroxy-4-(2-piperidin-4-ylethoxy)benzoyl]amino]-3-phenylpropanoate (PubChem CID 59901922) has the molecular formula C25H30Cl2N2O5 and a molecular weight of 509.43 g/mol. Its IUPAC name is ethyl (2R)-2-[[3,5-dichloro-2-hydroxy-4-(2-piperidin-4-ylethoxy)benzoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[3,5-dichloro-2-hydroxy-4-(2-piperidin-4-ylethoxy)benzoyl]amino]-3-phenylpropanoate
PubChem CID59901922
Molecular FormulaC25H30Cl2N2O5
Molecular Weight509.43 g/mol
Exact Mass508.15
IUPAC Nameethyl (2R)-2-[[3,5-dichloro-2-hydroxy-4-(2-piperidin-4-ylethoxy)benzoyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cc(Cl)c(OCCC2CCNCC2)c(Cl)c1O
InChIInChI=1S/C25H30Cl2N2O5/c1-2-33-25(32)20(14-17-6-4-3-5-7-17)29-24(31)18-15-19(26)23(21(27)22(18)30)34-13-10-16-8-11-28-12-9-16/h3-7,15-16,20,28,30H,2,8-14H2,1H3,(H,29,31)/t20-/m1/s1
InChIKeyYTCOQDAEQIOMJN-HXUWFJFHSA-N
XLogP4.37
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.43
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl (2R)-2-[[3,5-dichloro-2-hydroxy-4-(2-piperidin-4-ylethoxy)benzoyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

ethyl 2-[[3,5-dichloro-2-hydroxy-4-[2-(1-methylpiperidin-4-yl)ethoxy]benzoyl]amino]-3-phenylpropanoate
CID 22094827
ethyl 2-[[3,5-dichloro-2-hydroxy-4-(3-piperidin-4-ylpropyl)benzoyl]amino]-3-phenylpropanoate
CID 22094833
methyl (2S)-2-[(3,5-dichloro-2-hydroxy-4-propoxybenzoyl)amino]-3-phenylpropanoate
CID 59932437
benzyl 2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate
CID 22094813
methyl (2S)-2-[[3,5-dichloro-4-[4-(ethylamino)butoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoate
CID 58647163
2-(2-methoxyethoxy)ethyl (2S)-2-[[3,5-dichloro-4-[2-[ethyl(methyl)amino]ethoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoate
CID 58647145
ethyl 2-[[4-[3-(4-aminopiperidin-1-yl)propyl]-3,5-dichloro-2-hydroxybenzoyl]amino]-3-phenylpropanoate
CID 22094840
(2S)-2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoic acid
CID 58647158
methyl 2-[[3,5-dichloro-4-[2-(3,4-dimethylpiperazin-1-yl)ethoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoate
CID 22094880
cyclohexyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate;molecular hydrogen;hydrochloride
CID 160528400
ethyl 2-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 43877551
2-[di(propan-2-yl)amino]ethyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate
CID 59932458

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[3,5-dichloro-2-hydroxy-4-(2-piperidin-4-ylethoxy)benzoyl]amino]-3-phenylpropanoate?
The IUPAC name of ethyl (2R)-2-[[3,5-dichloro-2-hydroxy-4-(2-piperidin-4-ylethoxy)benzoyl]amino]-3-phenylpropanoate (CID 59901922) is ethyl (2R)-2-[[3,5-dichloro-2-hydroxy-4-(2-piperidin-4-ylethoxy)benzoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for ethyl (2R)-2-[[3,5-dichloro-2-hydroxy-4-(2-piperidin-4-ylethoxy)benzoyl]amino]-3-phenylpropanoate?
The canonical SMILES for ethyl (2R)-2-[[3,5-dichloro-2-hydroxy-4-(2-piperidin-4-ylethoxy)benzoyl]amino]-3-phenylpropanoate is CCOC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cc(Cl)c(OCCC2CCNCC2)c(Cl)c1O.
What is the InChIKey of ethyl (2R)-2-[[3,5-dichloro-2-hydroxy-4-(2-piperidin-4-ylethoxy)benzoyl]amino]-3-phenylpropanoate?
The InChIKey is YTCOQDAEQIOMJN-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H30Cl2N2O5/c1-2-33-25(32)20(14-17-6-4-3-5-7-17)29-24(31)18-15-19(26)23(21(27)22(18)30)34-13-10-16-8-11-28-12-9-16/h3-7,15-16,20,28,30H,2,8-14H2,1H3,(H,29,31)/t20-/m1/s1.
What are the key properties of ethyl (2R)-2-[[3,5-dichloro-2-hydroxy-4-(2-piperidin-4-ylethoxy)benzoyl]amino]-3-phenylpropanoate?
ethyl (2R)-2-[[3,5-dichloro-2-hydroxy-4-(2-piperidin-4-ylethoxy)benzoyl]amino]-3-phenylpropanoate has a molecular weight of 509.43 g/mol, XLogP of 4.37, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[3,5-dichloro-2-hydroxy-4-(2-piperidin-4-ylethoxy)benzoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 59901922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).