3-methoxy-2-[2-[(3-methoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]-2-oxoethoxy]benzoic acid

C26H27NO6 — CID 110160961

IUPAC3-methoxy-2-[2-[(3-methoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]-2-oxoethoxy]benzoic acid
SMILESCOc1cccc(CN(C(=O)COc2c(OC)cccc2C(=O)O)[C@H](C)c2ccccc2)c1
InChIInChI=1S/C26H27NO6/c1-18(20-10-5-4-6-11-20)27(16-19-9-7-12-21(15-19)31-2)24(28)17-33-25-22(26(29)30)13-8-14-23(25)32-3/h4-15,18H,16-17H2,1-3H3,(H,29,30)/t18-/m1/s1
InChIKeyQPLNHKQMAODBKC-GOSISDBHSA-N
MW449.50 g/mol
LogP4.57
Rot. Bonds10

About 3-methoxy-2-[2-[(3-methoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]-2-oxoethoxy]benzoic acid

3-methoxy-2-[2-[(3-methoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]-2-oxoethoxy]benzoic acid (PubChem CID 110160961) has the molecular formula C26H27NO6 and a molecular weight of 449.50 g/mol. Its IUPAC name is 3-methoxy-2-[2-[(3-methoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]-2-oxoethoxy]benzoic acid.

Molecular Properties

Compound Name3-methoxy-2-[2-[(3-methoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]-2-oxoethoxy]benzoic acid
PubChem CID110160961
Molecular FormulaC26H27NO6
Molecular Weight449.50 g/mol
Exact Mass449.18
IUPAC Name3-methoxy-2-[2-[(3-methoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]-2-oxoethoxy]benzoic acid
SMILESCOc1cccc(CN(C(=O)COc2c(OC)cccc2C(=O)O)[C@H](C)c2ccccc2)c1
InChIInChI=1S/C26H27NO6/c1-18(20-10-5-4-6-11-20)27(16-19-9-7-12-21(15-19)31-2)24(28)17-33-25-22(26(29)30)13-8-14-23(25)32-3/h4-15,18H,16-17H2,1-3H3,(H,29,30)/t18-/m1/s1
InChIKeyQPLNHKQMAODBKC-GOSISDBHSA-N
XLogP4.57
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]-2-oxoethoxy]-4-methoxybenzoic acid
CID 110076984
3-bromo-2-[2-[(2-methoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]-2-oxoethoxy]benzoic acid
CID 110076852
2-[2-[1,3-benzodioxol-5-ylmethyl-[(1R)-1-phenylethyl]amino]-2-oxoethoxy]-3-bromobenzoic acid
CID 124989442
N-ethyl-2-[[2-(2-methoxyphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 132616203
2-[[2-(2-methoxyphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide
CID 132661195
2-[(3-methoxyphenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]-N-methylpropanamide
CID 132655551
(2S)-2-[(3-methoxyphenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-N-propylpropanamide
CID 100521307
(2R)-2-[[2-(2-fluorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100715577
N-butan-2-yl-2-[(3-methoxyphenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]butanamide
CID 132710435
2-(2-bromophenoxy)-N-ethyl-N-[1-(3-methoxyphenyl)ethyl]acetamide
CID 112821920
N-butan-2-yl-2-[(3-methoxyphenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133153691
2-[(3-methoxyphenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133151206

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[2-[(3-methoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]-2-oxoethoxy]benzoic acid?
The IUPAC name of 3-methoxy-2-[2-[(3-methoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]-2-oxoethoxy]benzoic acid (CID 110160961) is 3-methoxy-2-[2-[(3-methoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]-2-oxoethoxy]benzoic acid.
What is the SMILES notation for 3-methoxy-2-[2-[(3-methoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]-2-oxoethoxy]benzoic acid?
The canonical SMILES for 3-methoxy-2-[2-[(3-methoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]-2-oxoethoxy]benzoic acid is COc1cccc(CN(C(=O)COc2c(OC)cccc2C(=O)O)[C@H](C)c2ccccc2)c1.
What is the InChIKey of 3-methoxy-2-[2-[(3-methoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]-2-oxoethoxy]benzoic acid?
The InChIKey is QPLNHKQMAODBKC-GOSISDBHSA-N. The full InChI is InChI=1S/C26H27NO6/c1-18(20-10-5-4-6-11-20)27(16-19-9-7-12-21(15-19)31-2)24(28)17-33-25-22(26(29)30)13-8-14-23(25)32-3/h4-15,18H,16-17H2,1-3H3,(H,29,30)/t18-/m1/s1.
What are the key properties of 3-methoxy-2-[2-[(3-methoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]-2-oxoethoxy]benzoic acid?
3-methoxy-2-[2-[(3-methoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]-2-oxoethoxy]benzoic acid has a molecular weight of 449.50 g/mol, XLogP of 4.57, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[2-[(3-methoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]-2-oxoethoxy]benzoic acid is sourced from PubChem (CID 110160961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).