2-[[3-[(R)-[2-[(2-bromo-3-phenylphenyl)methoxy]-3-pyridinyl]-chloromethoxy]phenyl]methylamino]-3-hydroxypropanoic acid

C29H26BrClN2O5 — CID 142750519

IUPAC2-[[3-[(R)-[2-[(2-bromo-3-phenylphenyl)methoxy]-3-pyridinyl]-chloromethoxy]phenyl]methylamino]-3-hydroxypropanoic acid
SMILESO=C(O)C(CO)NCc1cccc(O[C@H](Cl)c2cccnc2OCc2cccc(-c3ccccc3)c2Br)c1
InChIInChI=1S/C29H26BrClN2O5/c30-26-21(10-5-12-23(26)20-8-2-1-3-9-20)18-37-28-24(13-6-14-32-28)27(31)38-22-11-4-7-19(15-22)16-33-25(17-34)29(35)36/h1-15,25,27,33-34H,16-18H2,(H,35,36)/t25?,27-/m0/s1
InChIKeyQDPYBQLZABYXPK-GPNIZQGCSA-N
MW597.89 g/mol
LogP5.94
Rot. Bonds12

About 2-[[3-[(R)-[2-[(2-bromo-3-phenylphenyl)methoxy]-3-pyridinyl]-chloromethoxy]phenyl]methylamino]-3-hydroxypropanoic acid

2-[[3-[(R)-[2-[(2-bromo-3-phenylphenyl)methoxy]-3-pyridinyl]-chloromethoxy]phenyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 142750519) has the molecular formula C29H26BrClN2O5 and a molecular weight of 597.89 g/mol. Its IUPAC name is 2-[[3-[(R)-[2-[(2-bromo-3-phenylphenyl)methoxy]-3-pyridinyl]-chloromethoxy]phenyl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[3-[(R)-[2-[(2-bromo-3-phenylphenyl)methoxy]-3-pyridinyl]-chloromethoxy]phenyl]methylamino]-3-hydroxypropanoic acid
PubChem CID142750519
Molecular FormulaC29H26BrClN2O5
Molecular Weight597.89 g/mol
Exact Mass596.07
IUPAC Name2-[[3-[(R)-[2-[(2-bromo-3-phenylphenyl)methoxy]-3-pyridinyl]-chloromethoxy]phenyl]methylamino]-3-hydroxypropanoic acid
SMILESO=C(O)C(CO)NCc1cccc(O[C@H](Cl)c2cccnc2OCc2cccc(-c3ccccc3)c2Br)c1
InChIInChI=1S/C29H26BrClN2O5/c30-26-21(10-5-12-23(26)20-8-2-1-3-9-20)18-37-28-24(13-6-14-32-28)27(31)38-22-11-4-7-19(15-22)16-33-25(17-34)29(35)36/h1-15,25,27,33-34H,16-18H2,(H,35,36)/t25?,27-/m0/s1
InChIKeyQDPYBQLZABYXPK-GPNIZQGCSA-N
XLogP5.94
TPSA100.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.89
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[3-[(R)-[2-[(2-bromo-3-phenylphenyl)methoxy]-3-pyridinyl]-chloromethoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 142750523
2-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-[2-(methylamino)-2-oxoethoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 166854881
4-methyl-2-[[3-[(2-methylphenyl)methoxy]phenyl]methylamino]pentanoic acid
CID 66528160
2-[(3-phenylmethoxyphenyl)methylamino]pentanoic acid
CID 120509588
2-[[7-[[2-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-5-[(2-cyano-4-pyridinyl)methoxy]-2,1,3-benzoxadiazol-4-yl]methylamino]-3-hydroxypropanoic acid
CID 175349855
(2S)-2-[(3-phenoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 99796479
3-(1H-indol-3-yl)-2-[(3-pyrimidin-2-yloxyphenyl)methylamino]propanoic acid
CID 17213642
(2S)-2-[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 99124287
1-[3-[4-[2-bromo-3-[[4-[[(1-carboxy-2-hydroxyethyl)amino]methyl]-2-chloro-5-(pyridin-3-ylmethoxy)phenoxy]methyl]phenyl]-2,3-dihydroindol-1-yl]propyl]-3-hydroxypyrrolidine-3-carboxylic acid
CID 175572202
(2R)-2-[(3-phenylmethoxyphenyl)methylamino]propanoic acid
CID 95003342
4-[(2-bromo-3-phenylphenyl)methoxy]-5-iodo-2-(pyridin-3-ylmethoxy)benzaldehyde
CID 175344127
(2S)-2-[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid
CID 99124267

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(R)-[2-[(2-bromo-3-phenylphenyl)methoxy]-3-pyridinyl]-chloromethoxy]phenyl]methylamino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[3-[(R)-[2-[(2-bromo-3-phenylphenyl)methoxy]-3-pyridinyl]-chloromethoxy]phenyl]methylamino]-3-hydroxypropanoic acid (CID 142750519) is 2-[[3-[(R)-[2-[(2-bromo-3-phenylphenyl)methoxy]-3-pyridinyl]-chloromethoxy]phenyl]methylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[3-[(R)-[2-[(2-bromo-3-phenylphenyl)methoxy]-3-pyridinyl]-chloromethoxy]phenyl]methylamino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[3-[(R)-[2-[(2-bromo-3-phenylphenyl)methoxy]-3-pyridinyl]-chloromethoxy]phenyl]methylamino]-3-hydroxypropanoic acid is O=C(O)C(CO)NCc1cccc(O[C@H](Cl)c2cccnc2OCc2cccc(-c3ccccc3)c2Br)c1.
What is the InChIKey of 2-[[3-[(R)-[2-[(2-bromo-3-phenylphenyl)methoxy]-3-pyridinyl]-chloromethoxy]phenyl]methylamino]-3-hydroxypropanoic acid?
The InChIKey is QDPYBQLZABYXPK-GPNIZQGCSA-N. The full InChI is InChI=1S/C29H26BrClN2O5/c30-26-21(10-5-12-23(26)20-8-2-1-3-9-20)18-37-28-24(13-6-14-32-28)27(31)38-22-11-4-7-19(15-22)16-33-25(17-34)29(35)36/h1-15,25,27,33-34H,16-18H2,(H,35,36)/t25?,27-/m0/s1.
What are the key properties of 2-[[3-[(R)-[2-[(2-bromo-3-phenylphenyl)methoxy]-3-pyridinyl]-chloromethoxy]phenyl]methylamino]-3-hydroxypropanoic acid?
2-[[3-[(R)-[2-[(2-bromo-3-phenylphenyl)methoxy]-3-pyridinyl]-chloromethoxy]phenyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 597.89 g/mol, XLogP of 5.94, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(R)-[2-[(2-bromo-3-phenylphenyl)methoxy]-3-pyridinyl]-chloromethoxy]phenyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 142750519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).