(2S)-2-ethoxy-3-[4-[3-[[[6-(2-methoxyethoxymethoxy)naphthalene-2-carbonyl]-methylamino]methyl]phenyl]phenyl]-2-methylpropanoic acid

C35H39NO7 — CID 150306586

IUPAC(2S)-2-ethoxy-3-[4-[3-[[[6-(2-methoxyethoxymethoxy)naphthalene-2-carbonyl]-methylamino]methyl]phenyl]phenyl]-2-methylpropanoic acid
SMILESCCO[C@@](C)(Cc1ccc(-c2cccc(CN(C)C(=O)c3ccc4cc(OCOCCOC)ccc4c3)c2)cc1)C(=O)O
InChIInChI=1S/C35H39NO7/c1-5-43-35(2,34(38)39)22-25-9-11-27(12-10-25)28-8-6-7-26(19-28)23-36(3)33(37)31-14-13-30-21-32(16-15-29(30)20-31)42-24-41-18-17-40-4/h6-16,19-21H,5,17-18,22-24H2,1-4H3,(H,38,39)/t35-/m0/s1
InChIKeyGKSKWLXGIQVDEL-DHUJRADRSA-N
MW585.70 g/mol
LogP6.20
Rot. Bonds15

About (2S)-2-ethoxy-3-[4-[3-[[[6-(2-methoxyethoxymethoxy)naphthalene-2-carbonyl]-methylamino]methyl]phenyl]phenyl]-2-methylpropanoic acid

(2S)-2-ethoxy-3-[4-[3-[[[6-(2-methoxyethoxymethoxy)naphthalene-2-carbonyl]-methylamino]methyl]phenyl]phenyl]-2-methylpropanoic acid (PubChem CID 150306586) has the molecular formula C35H39NO7 and a molecular weight of 585.70 g/mol. Its IUPAC name is (2S)-2-ethoxy-3-[4-[3-[[[6-(2-methoxyethoxymethoxy)naphthalene-2-carbonyl]-methylamino]methyl]phenyl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-ethoxy-3-[4-[3-[[[6-(2-methoxyethoxymethoxy)naphthalene-2-carbonyl]-methylamino]methyl]phenyl]phenyl]-2-methylpropanoic acid
PubChem CID150306586
Molecular FormulaC35H39NO7
Molecular Weight585.70 g/mol
Exact Mass585.27
IUPAC Name(2S)-2-ethoxy-3-[4-[3-[[[6-(2-methoxyethoxymethoxy)naphthalene-2-carbonyl]-methylamino]methyl]phenyl]phenyl]-2-methylpropanoic acid
SMILESCCO[C@@](C)(Cc1ccc(-c2cccc(CN(C)C(=O)c3ccc4cc(OCOCCOC)ccc4c3)c2)cc1)C(=O)O
InChIInChI=1S/C35H39NO7/c1-5-43-35(2,34(38)39)22-25-9-11-27(12-10-25)28-8-6-7-26(19-28)23-36(3)33(37)31-14-13-30-21-32(16-15-29(30)20-31)42-24-41-18-17-40-4/h6-16,19-21H,5,17-18,22-24H2,1-4H3,(H,38,39)/t35-/m0/s1
InChIKeyGKSKWLXGIQVDEL-DHUJRADRSA-N
XLogP6.20
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.70
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[[3-[4-[3-[benzyl(methyl)amino]-2-ethoxy-3-oxopropyl]phenyl]phenyl]methyl]-6-(2-methoxyethoxymethoxy)-N-methylnaphthalene-2-carboxamide
CID 10009709
N-[[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]methyl]-4-[4-(2-methoxyethoxy)phenyl]-N-methylbenzamide
CID 10393435
3-[4-[3-[[(6-hydroxynaphthalene-2-carbonyl)-methylamino]methyl]phenyl]anilino]benzoic acid
CID 10051782
6-(2-methoxyethoxymethoxy)-N-methylnaphthalene-2-carboxamide
CID 141090220
2-[4-[[methyl(naphthalene-2-carbonyl)amino]methyl]phenoxy]acetic acid
CID 138043891
3-(2,2-dimethylpropyl)-N-[(4-methoxyphenyl)methyl]-N-methylbenzamide
CID 59836606
3-ethoxy-4-methoxy-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylbenzamide
CID 43012781
N-[[3-[4-[2-ethoxy-3-(4-methylpiperazin-1-yl)-3-oxopropyl]phenyl]phenyl]methyl]-6-hydroxy-N-methylnaphthalene-2-carboxamide
CID 10460565
2-(2-methoxyethoxy)-2-methyl-3-phenylpropanoic acid
CID 114990567
2-(2-methoxyethoxy)-6-phenylnaphthalene
CID 139902348
2-amino-N-[[3-(4-benzoylphenyl)phenyl]methyl]-N-methylacetamide
CID 70572253
3-[[(3,4-dimethoxybenzoyl)-methylamino]methyl]benzoic acid
CID 59190884

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethoxy-3-[4-[3-[[[6-(2-methoxyethoxymethoxy)naphthalene-2-carbonyl]-methylamino]methyl]phenyl]phenyl]-2-methylpropanoic acid?
The IUPAC name of (2S)-2-ethoxy-3-[4-[3-[[[6-(2-methoxyethoxymethoxy)naphthalene-2-carbonyl]-methylamino]methyl]phenyl]phenyl]-2-methylpropanoic acid (CID 150306586) is (2S)-2-ethoxy-3-[4-[3-[[[6-(2-methoxyethoxymethoxy)naphthalene-2-carbonyl]-methylamino]methyl]phenyl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for (2S)-2-ethoxy-3-[4-[3-[[[6-(2-methoxyethoxymethoxy)naphthalene-2-carbonyl]-methylamino]methyl]phenyl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for (2S)-2-ethoxy-3-[4-[3-[[[6-(2-methoxyethoxymethoxy)naphthalene-2-carbonyl]-methylamino]methyl]phenyl]phenyl]-2-methylpropanoic acid is CCO[C@@](C)(Cc1ccc(-c2cccc(CN(C)C(=O)c3ccc4cc(OCOCCOC)ccc4c3)c2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-ethoxy-3-[4-[3-[[[6-(2-methoxyethoxymethoxy)naphthalene-2-carbonyl]-methylamino]methyl]phenyl]phenyl]-2-methylpropanoic acid?
The InChIKey is GKSKWLXGIQVDEL-DHUJRADRSA-N. The full InChI is InChI=1S/C35H39NO7/c1-5-43-35(2,34(38)39)22-25-9-11-27(12-10-25)28-8-6-7-26(19-28)23-36(3)33(37)31-14-13-30-21-32(16-15-29(30)20-31)42-24-41-18-17-40-4/h6-16,19-21H,5,17-18,22-24H2,1-4H3,(H,38,39)/t35-/m0/s1.
What are the key properties of (2S)-2-ethoxy-3-[4-[3-[[[6-(2-methoxyethoxymethoxy)naphthalene-2-carbonyl]-methylamino]methyl]phenyl]phenyl]-2-methylpropanoic acid?
(2S)-2-ethoxy-3-[4-[3-[[[6-(2-methoxyethoxymethoxy)naphthalene-2-carbonyl]-methylamino]methyl]phenyl]phenyl]-2-methylpropanoic acid has a molecular weight of 585.70 g/mol, XLogP of 6.20, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethoxy-3-[4-[3-[[[6-(2-methoxyethoxymethoxy)naphthalene-2-carbonyl]-methylamino]methyl]phenyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 150306586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).