2-[2-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]-2-oxoethoxy]-4-methoxybenzoic acid

C27H29NO7 — CID 110076984

IUPAC2-[2-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]-2-oxoethoxy]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(OCC(=O)N(Cc2ccc(OC)c(OC)c2)[C@@H](C)c2ccccc2)c1
InChIInChI=1S/C27H29NO7/c1-18(20-8-6-5-7-9-20)28(16-19-10-13-23(33-3)25(14-19)34-4)26(29)17-35-24-15-21(32-2)11-12-22(24)27(30)31/h5-15,18H,16-17H2,1-4H3,(H,30,31)/t18-/m0/s1
InChIKeyZXRJPNUOTCNJKV-SFHVURJKSA-N
MW479.53 g/mol
LogP4.58
Rot. Bonds11

About 2-[2-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]-2-oxoethoxy]-4-methoxybenzoic acid

2-[2-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]-2-oxoethoxy]-4-methoxybenzoic acid (PubChem CID 110076984) has the molecular formula C27H29NO7 and a molecular weight of 479.53 g/mol. Its IUPAC name is 2-[2-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]-2-oxoethoxy]-4-methoxybenzoic acid.

Molecular Properties

Compound Name2-[2-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]-2-oxoethoxy]-4-methoxybenzoic acid
PubChem CID110076984
Molecular FormulaC27H29NO7
Molecular Weight479.53 g/mol
Exact Mass479.19
IUPAC Name2-[2-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]-2-oxoethoxy]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(OCC(=O)N(Cc2ccc(OC)c(OC)c2)[C@@H](C)c2ccccc2)c1
InChIInChI=1S/C27H29NO7/c1-18(20-8-6-5-7-9-20)28(16-19-10-13-23(33-3)25(14-19)34-4)26(29)17-35-24-15-21(32-2)11-12-22(24)27(30)31/h5-15,18H,16-17H2,1-4H3,(H,30,31)/t18-/m0/s1
InChIKeyZXRJPNUOTCNJKV-SFHVURJKSA-N
XLogP4.58
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]-2-oxoethoxy]-4-methoxybenzoic acid with MolForge

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Related Compounds

3-methoxy-2-[2-[(3-methoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]-2-oxoethoxy]benzoic acid
CID 110160961
2-[2-[1,3-benzodioxol-5-ylmethyl-[(1S)-1-phenylethyl]amino]-2-oxoethoxy]-4-methylbenzoic acid
CID 124977413
2-[2-[benzyl-[(4-ethoxyphenyl)methyl]amino]-2-oxoethoxy]-4-methoxybenzoic acid
CID 110076846
3-(4-methoxyphenyl)-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1-(1-phenylethyl)urea
CID 3706770
4-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-(1-phenylethyl)benzamide
CID 42695710
N-benzyl-2-(4-methoxy-2-nitrophenoxy)-N-propan-2-ylacetamide
CID 7473394
3-bromo-2-[2-[(2-methoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]-2-oxoethoxy]benzoic acid
CID 110076852
2-(4-benzoylphenoxy)-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylacetamide
CID 27891131
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(1R)-1-phenylethyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 165389446
2,4-dimethoxybenzoic acid
CID 7052
2,4-dimethoxybenzoic acid
CID 67450326
2-[2-[1,3-benzodioxol-5-ylmethyl-[(1R)-1-phenylethyl]amino]-2-oxoethoxy]-3-bromobenzoic acid
CID 124989442

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]-2-oxoethoxy]-4-methoxybenzoic acid?
The IUPAC name of 2-[2-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]-2-oxoethoxy]-4-methoxybenzoic acid (CID 110076984) is 2-[2-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]-2-oxoethoxy]-4-methoxybenzoic acid.
What is the SMILES notation for 2-[2-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]-2-oxoethoxy]-4-methoxybenzoic acid?
The canonical SMILES for 2-[2-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]-2-oxoethoxy]-4-methoxybenzoic acid is COc1ccc(C(=O)O)c(OCC(=O)N(Cc2ccc(OC)c(OC)c2)[C@@H](C)c2ccccc2)c1.
What is the InChIKey of 2-[2-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]-2-oxoethoxy]-4-methoxybenzoic acid?
The InChIKey is ZXRJPNUOTCNJKV-SFHVURJKSA-N. The full InChI is InChI=1S/C27H29NO7/c1-18(20-8-6-5-7-9-20)28(16-19-10-13-23(33-3)25(14-19)34-4)26(29)17-35-24-15-21(32-2)11-12-22(24)27(30)31/h5-15,18H,16-17H2,1-4H3,(H,30,31)/t18-/m0/s1.
What are the key properties of 2-[2-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]-2-oxoethoxy]-4-methoxybenzoic acid?
2-[2-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]-2-oxoethoxy]-4-methoxybenzoic acid has a molecular weight of 479.53 g/mol, XLogP of 4.58, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]-2-oxoethoxy]-4-methoxybenzoic acid is sourced from PubChem (CID 110076984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).