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

C28H28BrClN2O5 — CID 138493397

IUPAC2-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-(cyclopropylmethoxy)phenyl]methylamino]-3-nitrosobutanoic acid
SMILESCC(N=O)C(NCc1cc(Cl)c(OCc2cccc(-c3ccccc3)c2Br)cc1OCC1CC1)C(=O)O
InChIInChI=1S/C28H28BrClN2O5/c1-17(32-35)27(28(33)34)31-14-21-12-23(30)25(13-24(21)36-15-18-10-11-18)37-16-20-8-5-9-22(26(20)29)19-6-3-2-4-7-19/h2-9,12-13,17-18,27,31H,10-11,14-16H2,1H3,(H,33,34)
InChIKeySEGVWSOFJHQLES-UHFFFAOYSA-N
MW587.90 g/mol
LogP6.84
Rot. Bonds13

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

2-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-(cyclopropylmethoxy)phenyl]methylamino]-3-nitrosobutanoic acid (PubChem CID 138493397) has the molecular formula C28H28BrClN2O5 and a molecular weight of 587.90 g/mol. Its IUPAC name is 2-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-(cyclopropylmethoxy)phenyl]methylamino]-3-nitrosobutanoic acid.

Molecular Properties

Compound Name2-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-(cyclopropylmethoxy)phenyl]methylamino]-3-nitrosobutanoic acid
PubChem CID138493397
Molecular FormulaC28H28BrClN2O5
Molecular Weight587.90 g/mol
Exact Mass586.09
IUPAC Name2-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-(cyclopropylmethoxy)phenyl]methylamino]-3-nitrosobutanoic acid
SMILESCC(N=O)C(NCc1cc(Cl)c(OCc2cccc(-c3ccccc3)c2Br)cc1OCC1CC1)C(=O)O
InChIInChI=1S/C28H28BrClN2O5/c1-17(32-35)27(28(33)34)31-14-21-12-23(30)25(13-24(21)36-15-18-10-11-18)37-16-20-8-5-9-22(26(20)29)19-6-3-2-4-7-19/h2-9,12-13,17-18,27,31H,10-11,14-16H2,1H3,(H,33,34)
InChIKeySEGVWSOFJHQLES-UHFFFAOYSA-N
XLogP6.84
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.90
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-(cyclopropylmethoxy)phenyl]methylamino]-3-nitrosobutanoic acid with MolForge

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Related Compounds

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
2-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-[2-(methylamino)-2-oxoethoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 166854881
N-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-prop-2-ynoxyphenyl]methyl]ethanamine
CID 138488067
(2R)-2-[[5-chloro-4-[(2-methyl-3-phenylphenyl)methoxy]-2-[(2-oxochromen-7-yl)methoxy]phenyl]methylamino]-3-hydroxybutanoic acid
CID 178074742
2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(1-methylpiperidin-3-yl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 166471279
(2S)-2-[[5-chloro-2-(cyclopropylmethoxy)-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 134164904
(2R,3S)-2-[[2-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-4-[[3-[3-[[5-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-4-[[[(1R,2S)-1-carboxy-2-hydroxypropyl]amino]methyl]-2-chlorophenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chlorophenyl]methylamino]-3-hydroxybutanoic acid
CID 142298888
1-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-[(3-methylsulfonylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid
CID 139368272
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-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylamino]propanoic acid
CID 66527672
(2S)-2-[[5-chloro-4-[(2-methyl-3-phenylphenyl)methoxy]-2-[(2-oxochromen-7-yl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 178074757
(2S,3S)-2-[[4-[[3-[3-[[4-[[[(1S,2S)-1-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid
CID 167074095

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-(cyclopropylmethoxy)phenyl]methylamino]-3-nitrosobutanoic acid?
The IUPAC name of 2-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-(cyclopropylmethoxy)phenyl]methylamino]-3-nitrosobutanoic acid (CID 138493397) is 2-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-(cyclopropylmethoxy)phenyl]methylamino]-3-nitrosobutanoic acid.
What is the SMILES notation for 2-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-(cyclopropylmethoxy)phenyl]methylamino]-3-nitrosobutanoic acid?
The canonical SMILES for 2-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-(cyclopropylmethoxy)phenyl]methylamino]-3-nitrosobutanoic acid is CC(N=O)C(NCc1cc(Cl)c(OCc2cccc(-c3ccccc3)c2Br)cc1OCC1CC1)C(=O)O.
What is the InChIKey of 2-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-(cyclopropylmethoxy)phenyl]methylamino]-3-nitrosobutanoic acid?
The InChIKey is SEGVWSOFJHQLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28BrClN2O5/c1-17(32-35)27(28(33)34)31-14-21-12-23(30)25(13-24(21)36-15-18-10-11-18)37-16-20-8-5-9-22(26(20)29)19-6-3-2-4-7-19/h2-9,12-13,17-18,27,31H,10-11,14-16H2,1H3,(H,33,34).
What are the key properties of 2-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-(cyclopropylmethoxy)phenyl]methylamino]-3-nitrosobutanoic acid?
2-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-(cyclopropylmethoxy)phenyl]methylamino]-3-nitrosobutanoic acid has a molecular weight of 587.90 g/mol, XLogP of 6.84, 13 rotatable bonds, 2 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-(cyclopropylmethoxy)phenyl]methylamino]-3-nitrosobutanoic acid is sourced from PubChem (CID 138493397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).