methyl (2S)-2-[[3,5-dichloro-4-[4-(ethylamino)butoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoate

C23H28Cl2N2O5 — CID 58647163

IUPACmethyl (2S)-2-[[3,5-dichloro-4-[4-(ethylamino)butoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoate
SMILESCCNCCCCOc1c(Cl)cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)OC)c(O)c1Cl
InChIInChI=1S/C23H28Cl2N2O5/c1-3-26-11-7-8-12-32-21-17(24)14-16(20(28)19(21)25)22(29)27-18(23(30)31-2)13-15-9-5-4-6-10-15/h4-6,9-10,14,18,26,28H,3,7-8,11-13H2,1-2H3,(H,27,29)/t18-/m0/s1
InChIKeyQFFCNSXEQUWYML-SFHVURJKSA-N
MW483.39 g/mol
LogP3.98
Rot. Bonds12

About methyl (2S)-2-[[3,5-dichloro-4-[4-(ethylamino)butoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[3,5-dichloro-4-[4-(ethylamino)butoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoate (PubChem CID 58647163) has the molecular formula C23H28Cl2N2O5 and a molecular weight of 483.39 g/mol. Its IUPAC name is methyl (2S)-2-[[3,5-dichloro-4-[4-(ethylamino)butoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[3,5-dichloro-4-[4-(ethylamino)butoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoate
PubChem CID58647163
Molecular FormulaC23H28Cl2N2O5
Molecular Weight483.39 g/mol
Exact Mass482.14
IUPAC Namemethyl (2S)-2-[[3,5-dichloro-4-[4-(ethylamino)butoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoate
SMILESCCNCCCCOc1c(Cl)cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)OC)c(O)c1Cl
InChIInChI=1S/C23H28Cl2N2O5/c1-3-26-11-7-8-12-32-21-17(24)14-16(20(28)19(21)25)22(29)27-18(23(30)31-2)13-15-9-5-4-6-10-15/h4-6,9-10,14,18,26,28H,3,7-8,11-13H2,1-2H3,(H,27,29)/t18-/m0/s1
InChIKeyQFFCNSXEQUWYML-SFHVURJKSA-N
XLogP3.98
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.39
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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
benzyl 2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate
CID 22094813
(2S)-2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoic acid
CID 58647158
2-[di(propan-2-yl)amino]ethyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate
CID 59932458
cyclohexyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate;molecular hydrogen;hydrochloride
CID 160528400
methyl (2S)-2-[(3,5-dichloro-2-hydroxy-4-methylbenzoyl)amino]-3-phenylpropanoate
CID 59932404
methyl (2S)-2-[(4-amino-3,5-dichloro-2-hydroxybenzoyl)amino]-3-phenylpropanoate
CID 91517144
methyl 2-[[3,5-dichloro-4-[2-(3,4-dimethylpiperazin-1-yl)ethoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoate
CID 22094880
2-(2-methoxyethoxy)ethyl (2S)-2-[[3,5-dichloro-4-[2-[ethyl(methyl)amino]ethoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoate
CID 58647145
methyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[5-(methylamino)pentyl]benzoyl]amino]-3-phenylpropanoate;hydrochloride
CID 87990003
ethyl (2R)-2-[[3,5-dichloro-2-hydroxy-4-(2-piperidin-4-ylethoxy)benzoyl]amino]-3-phenylpropanoate
CID 59901922
ethyl 2-[[3,5-dichloro-2-hydroxy-4-[2-(1-methylpiperidin-4-yl)ethoxy]benzoyl]amino]-3-phenylpropanoate
CID 22094827

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[3,5-dichloro-4-[4-(ethylamino)butoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[3,5-dichloro-4-[4-(ethylamino)butoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoate (CID 58647163) is methyl (2S)-2-[[3,5-dichloro-4-[4-(ethylamino)butoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[3,5-dichloro-4-[4-(ethylamino)butoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[3,5-dichloro-4-[4-(ethylamino)butoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoate is CCNCCCCOc1c(Cl)cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)OC)c(O)c1Cl.
What is the InChIKey of methyl (2S)-2-[[3,5-dichloro-4-[4-(ethylamino)butoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoate?
The InChIKey is QFFCNSXEQUWYML-SFHVURJKSA-N. The full InChI is InChI=1S/C23H28Cl2N2O5/c1-3-26-11-7-8-12-32-21-17(24)14-16(20(28)19(21)25)22(29)27-18(23(30)31-2)13-15-9-5-4-6-10-15/h4-6,9-10,14,18,26,28H,3,7-8,11-13H2,1-2H3,(H,27,29)/t18-/m0/s1.
What are the key properties of methyl (2S)-2-[[3,5-dichloro-4-[4-(ethylamino)butoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[3,5-dichloro-4-[4-(ethylamino)butoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoate has a molecular weight of 483.39 g/mol, XLogP of 3.98, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[3,5-dichloro-4-[4-(ethylamino)butoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 58647163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).