2-(2-methoxyethoxy)ethyl (2S)-2-[[3,5-dichloro-4-[2-[ethyl(methyl)amino]ethoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoate

C26H34Cl2N2O7 — CID 58647145

IUPAC2-(2-methoxyethoxy)ethyl (2S)-2-[[3,5-dichloro-4-[2-[ethyl(methyl)amino]ethoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoate
SMILESCCN(C)CCOc1c(Cl)cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)OCCOCCOC)c(O)c1Cl
InChIInChI=1S/C26H34Cl2N2O7/c1-4-30(2)10-11-36-24-20(27)17-19(23(31)22(24)28)25(32)29-21(16-18-8-6-5-7-9-18)26(33)37-15-14-35-13-12-34-3/h5-9,17,21,31H,4,10-16H2,1-3H3,(H,29,32)/t21-/m0/s1
InChIKeyXRXXGMUGMKQGKZ-NRFANRHFSA-N
MW557.47 g/mol
LogP3.58
Rot. Bonds16

About 2-(2-methoxyethoxy)ethyl (2S)-2-[[3,5-dichloro-4-[2-[ethyl(methyl)amino]ethoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoate

2-(2-methoxyethoxy)ethyl (2S)-2-[[3,5-dichloro-4-[2-[ethyl(methyl)amino]ethoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoate (PubChem CID 58647145) has the molecular formula C26H34Cl2N2O7 and a molecular weight of 557.47 g/mol. Its IUPAC name is 2-(2-methoxyethoxy)ethyl (2S)-2-[[3,5-dichloro-4-[2-[ethyl(methyl)amino]ethoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Name2-(2-methoxyethoxy)ethyl (2S)-2-[[3,5-dichloro-4-[2-[ethyl(methyl)amino]ethoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoate
PubChem CID58647145
Molecular FormulaC26H34Cl2N2O7
Molecular Weight557.47 g/mol
Exact Mass556.17
IUPAC Name2-(2-methoxyethoxy)ethyl (2S)-2-[[3,5-dichloro-4-[2-[ethyl(methyl)amino]ethoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoate
SMILESCCN(C)CCOc1c(Cl)cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)OCCOCCOC)c(O)c1Cl
InChIInChI=1S/C26H34Cl2N2O7/c1-4-30(2)10-11-36-24-20(27)17-19(23(31)22(24)28)25(32)29-21(16-18-8-6-5-7-9-18)26(33)37-15-14-35-13-12-34-3/h5-9,17,21,31H,4,10-16H2,1-3H3,(H,29,32)/t21-/m0/s1
InChIKeyXRXXGMUGMKQGKZ-NRFANRHFSA-N
XLogP3.58
TPSA106.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.47
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[(3,5-dichloro-2-hydroxy-4-propoxybenzoyl)amino]-3-phenylpropanoate
CID 59932437
methyl (2S)-2-[[3,5-dichloro-4-[4-(ethylamino)butoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoate
CID 58647163
2-[di(propan-2-yl)amino]ethyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate
CID 59932458
benzyl 2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate
CID 22094813
ethyl 2-[[3,5-dichloro-2-hydroxy-4-[2-(1-methylpiperidin-4-yl)ethoxy]benzoyl]amino]-3-phenylpropanoate
CID 22094827
[2,6-dichloro-4-[[(2S)-1-[2-(dimethylamino)ethoxy]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-hydroxyphenyl] 4-[2-(methylamino)ethyl]benzoate
CID 139721363
ethyl (2R)-2-[[3,5-dichloro-2-hydroxy-4-(2-piperidin-4-ylethoxy)benzoyl]amino]-3-phenylpropanoate
CID 59901922
(2S)-2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoic acid
CID 58647158
methyl (2S)-2-[(4-amino-3,5-dichloro-2-hydroxybenzoyl)amino]-3-phenylpropanoate
CID 91517144
methyl (2S)-2-[(3,5-dichloro-2-hydroxy-4-methylbenzoyl)amino]-3-phenylpropanoate
CID 59932404
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

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethoxy)ethyl (2S)-2-[[3,5-dichloro-4-[2-[ethyl(methyl)amino]ethoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoate?
The IUPAC name of 2-(2-methoxyethoxy)ethyl (2S)-2-[[3,5-dichloro-4-[2-[ethyl(methyl)amino]ethoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoate (CID 58647145) is 2-(2-methoxyethoxy)ethyl (2S)-2-[[3,5-dichloro-4-[2-[ethyl(methyl)amino]ethoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for 2-(2-methoxyethoxy)ethyl (2S)-2-[[3,5-dichloro-4-[2-[ethyl(methyl)amino]ethoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoate?
The canonical SMILES for 2-(2-methoxyethoxy)ethyl (2S)-2-[[3,5-dichloro-4-[2-[ethyl(methyl)amino]ethoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoate is CCN(C)CCOc1c(Cl)cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)OCCOCCOC)c(O)c1Cl.
What is the InChIKey of 2-(2-methoxyethoxy)ethyl (2S)-2-[[3,5-dichloro-4-[2-[ethyl(methyl)amino]ethoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoate?
The InChIKey is XRXXGMUGMKQGKZ-NRFANRHFSA-N. The full InChI is InChI=1S/C26H34Cl2N2O7/c1-4-30(2)10-11-36-24-20(27)17-19(23(31)22(24)28)25(32)29-21(16-18-8-6-5-7-9-18)26(33)37-15-14-35-13-12-34-3/h5-9,17,21,31H,4,10-16H2,1-3H3,(H,29,32)/t21-/m0/s1.
What are the key properties of 2-(2-methoxyethoxy)ethyl (2S)-2-[[3,5-dichloro-4-[2-[ethyl(methyl)amino]ethoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoate?
2-(2-methoxyethoxy)ethyl (2S)-2-[[3,5-dichloro-4-[2-[ethyl(methyl)amino]ethoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoate has a molecular weight of 557.47 g/mol, XLogP of 3.58, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethoxy)ethyl (2S)-2-[[3,5-dichloro-4-[2-[ethyl(methyl)amino]ethoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 58647145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).