(2S)-2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]-4-hydroxybutanoic acid

C27H28ClNO8 — CID 90395237

IUPAC(2S)-2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]-4-hydroxybutanoic acid
SMILESCOc1ccc(COc2ccc(C(=O)N[C@@H](CCO)C(=O)O)c(Cl)c2OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C27H28ClNO8/c1-34-19-7-3-17(4-8-19)15-36-23-12-11-21(26(31)29-22(13-14-30)27(32)33)24(28)25(23)37-16-18-5-9-20(35-2)10-6-18/h3-12,22,30H,13-16H2,1-2H3,(H,29,31)(H,32,33)/t22-/m0/s1
InChIKeyIQJYZZHHXSAAQG-QFIPXVFZSA-N
MW529.97 g/mol
LogP4.08
Rot. Bonds13

About (2S)-2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]-4-hydroxybutanoic acid

(2S)-2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]-4-hydroxybutanoic acid (PubChem CID 90395237) has the molecular formula C27H28ClNO8 and a molecular weight of 529.97 g/mol. Its IUPAC name is (2S)-2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]-4-hydroxybutanoic acid
PubChem CID90395237
Molecular FormulaC27H28ClNO8
Molecular Weight529.97 g/mol
Exact Mass529.15
IUPAC Name(2S)-2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]-4-hydroxybutanoic acid
SMILESCOc1ccc(COc2ccc(C(=O)N[C@@H](CCO)C(=O)O)c(Cl)c2OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C27H28ClNO8/c1-34-19-7-3-17(4-8-19)15-36-23-12-11-21(26(31)29-22(13-14-30)27(32)33)24(28)25(23)37-16-18-5-9-20(35-2)10-6-18/h3-12,22,30H,13-16H2,1-2H3,(H,29,31)(H,32,33)/t22-/m0/s1
InChIKeyIQJYZZHHXSAAQG-QFIPXVFZSA-N
XLogP4.08
TPSA123.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.97
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[[2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-oxoacetyl]amino]-3-(deuteriomethoxy)propanoic acid
CID 155773364
2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]benzamide
CID 58374002
4-hydroxy-2-[(2-hydroxy-4-methoxybenzoyl)amino]butanoic acid
CID 61243996
9-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2,8,9-trioxononanoic acid
CID 160853535
2-chloro-N-methoxy-3,4-bis[(4-methoxyphenyl)methoxy]-N-methylbenzamide
CID 118460229
2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 71260018
N-[2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]ethylcarbamoyl]sulfamoyl chloride
CID 139576821
[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 163288665
2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-methylimino-N-propylacetamide
CID 157141760
2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxoacetamide
CID 90127440
1-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-3-(2H-tetrazol-5-yl)propan-1-one
CID 159938240
(2S)-2-[(3,4-dimethoxybenzoyl)amino]-4-hydroxybutanoic acid
CID 107822287

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]-4-hydroxybutanoic acid?
The IUPAC name of (2S)-2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]-4-hydroxybutanoic acid (CID 90395237) is (2S)-2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]-4-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]-4-hydroxybutanoic acid is COc1ccc(COc2ccc(C(=O)N[C@@H](CCO)C(=O)O)c(Cl)c2OCc2ccc(OC)cc2)cc1.
What is the InChIKey of (2S)-2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]-4-hydroxybutanoic acid?
The InChIKey is IQJYZZHHXSAAQG-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H28ClNO8/c1-34-19-7-3-17(4-8-19)15-36-23-12-11-21(26(31)29-22(13-14-30)27(32)33)24(28)25(23)37-16-18-5-9-20(35-2)10-6-18/h3-12,22,30H,13-16H2,1-2H3,(H,29,31)(H,32,33)/t22-/m0/s1.
What are the key properties of (2S)-2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]-4-hydroxybutanoic acid?
(2S)-2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]-4-hydroxybutanoic acid has a molecular weight of 529.97 g/mol, XLogP of 4.08, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 90395237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).