2-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-[2-(methylamino)-2-oxoethoxy]phenyl]methylamino]-3-hydroxypropanoic acid

C26H26BrClN2O6 — CID 166854881

IUPAC2-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-[2-(methylamino)-2-oxoethoxy]phenyl]methylamino]-3-hydroxypropanoic acid
SMILESCNC(=O)COc1cc(OCc2cccc(-c3ccccc3)c2Br)c(Cl)cc1CNC(CO)C(=O)O
InChIInChI=1S/C26H26BrClN2O6/c1-29-24(32)15-36-22-11-23(20(28)10-18(22)12-30-21(13-31)26(33)34)35-14-17-8-5-9-19(25(17)27)16-6-3-2-4-7-16/h2-11,21,30-31H,12-15H2,1H3,(H,29,32)(H,33,34)
InChIKeyFTIXMYYDNLAERG-UHFFFAOYSA-N
MW577.86 g/mol
LogP4.01
Rot. Bonds12

About 2-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-[2-(methylamino)-2-oxoethoxy]phenyl]methylamino]-3-hydroxypropanoic acid

2-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-[2-(methylamino)-2-oxoethoxy]phenyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 166854881) has the molecular formula C26H26BrClN2O6 and a molecular weight of 577.86 g/mol. Its IUPAC name is 2-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-[2-(methylamino)-2-oxoethoxy]phenyl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-[2-(methylamino)-2-oxoethoxy]phenyl]methylamino]-3-hydroxypropanoic acid
PubChem CID166854881
Molecular FormulaC26H26BrClN2O6
Molecular Weight577.86 g/mol
Exact Mass576.07
IUPAC Name2-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-[2-(methylamino)-2-oxoethoxy]phenyl]methylamino]-3-hydroxypropanoic acid
SMILESCNC(=O)COc1cc(OCc2cccc(-c3ccccc3)c2Br)c(Cl)cc1CNC(CO)C(=O)O
InChIInChI=1S/C26H26BrClN2O6/c1-29-24(32)15-36-22-11-23(20(28)10-18(22)12-30-21(13-31)26(33)34)35-14-17-8-5-9-19(25(17)27)16-6-3-2-4-7-16/h2-11,21,30-31H,12-15H2,1H3,(H,29,32)(H,33,34)
InChIKeyFTIXMYYDNLAERG-UHFFFAOYSA-N
XLogP4.01
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.86
LogP ≤ 54.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-(cyclopropylmethoxy)phenyl]methylamino]-3-nitrosobutanoic acid
CID 138493397
N-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-prop-2-ynoxyphenyl]methyl]ethanamine
CID 138488067
2-[[4-[[2-bromo-3-[1-(4-pyrrolidin-1-ylbutyl)indazol-4-yl]phenyl]methoxy]-5-chloro-2-[2-(2-methoxyethylamino)-2-oxoethoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 166905743
(2S)-2-[[5-chloro-4-[(2-methyl-3-phenylphenyl)methoxy]-2-[(2-oxochromen-7-yl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 178074757
2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-(3-hydroxypropoxy)phenyl]methylamino]-3-hydroxypropanoic acid
CID 166471356
2-[[4-[[2-bromo-3-[1-(4-pyrrolidin-1-ylbutyl)indazol-4-yl]phenyl]methoxy]-5-chloro-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 166905806
2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)amino]methyl]-2-chloro-5-[(3-dimethylphosphorylphenyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(3-dimethylphosphorylphenyl)methoxy]phenyl]methylamino]-4-hydroxybutanoic acid
CID 146299935
2-[[4-[[2-bromo-3-[1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butyl]indazol-4-yl]phenyl]methoxy]-5-chloro-2-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 175482243
2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)amino]methyl]-2-chloro-5-(cyclopropylmethoxy)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-(cyclopropylmethoxy)phenyl]methylamino]-4-hydroxybutanoic acid
CID 134299003
(2S)-2-[[4-[[2-bromo-3-[1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butyl]indazol-4-yl]phenyl]methoxy]-5-chloro-2-(5-methoxy-2-oxopentoxy)phenyl]methylamino]-3-hydroxypropanoic acid
CID 165009656
2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[[2-chloro-6-(methylcarbamoyl)-3-phenylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 175075677
2-[[3-[(R)-[2-[(2-bromo-3-phenylphenyl)methoxy]-3-pyridinyl]-chloromethoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 142750519

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-[2-(methylamino)-2-oxoethoxy]phenyl]methylamino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-[2-(methylamino)-2-oxoethoxy]phenyl]methylamino]-3-hydroxypropanoic acid (CID 166854881) is 2-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-[2-(methylamino)-2-oxoethoxy]phenyl]methylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-[2-(methylamino)-2-oxoethoxy]phenyl]methylamino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-[2-(methylamino)-2-oxoethoxy]phenyl]methylamino]-3-hydroxypropanoic acid is CNC(=O)COc1cc(OCc2cccc(-c3ccccc3)c2Br)c(Cl)cc1CNC(CO)C(=O)O.
What is the InChIKey of 2-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-[2-(methylamino)-2-oxoethoxy]phenyl]methylamino]-3-hydroxypropanoic acid?
The InChIKey is FTIXMYYDNLAERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrClN2O6/c1-29-24(32)15-36-22-11-23(20(28)10-18(22)12-30-21(13-31)26(33)34)35-14-17-8-5-9-19(25(17)27)16-6-3-2-4-7-16/h2-11,21,30-31H,12-15H2,1H3,(H,29,32)(H,33,34).
What are the key properties of 2-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-[2-(methylamino)-2-oxoethoxy]phenyl]methylamino]-3-hydroxypropanoic acid?
2-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-[2-(methylamino)-2-oxoethoxy]phenyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 577.86 g/mol, XLogP of 4.01, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-[2-(methylamino)-2-oxoethoxy]phenyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 166854881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).