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

C29H26BrClN2O5 — CID 142750523

IUPAC(2R)-2-[[3-[(R)-[2-[(2-bromo-3-phenylphenyl)methoxy]-3-pyridinyl]-chloromethoxy]phenyl]methylamino]-3-hydroxypropanoic acid
SMILESO=C(O)[C@@H](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+/m1/s1
InChIKeyQDPYBQLZABYXPK-VPUSJEBWSA-N
MW597.89 g/mol
LogP5.94
Rot. Bonds12

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

(2R)-2-[[3-[(R)-[2-[(2-bromo-3-phenylphenyl)methoxy]-3-pyridinyl]-chloromethoxy]phenyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 142750523) has the molecular formula C29H26BrClN2O5 and a molecular weight of 597.89 g/mol. Its IUPAC name is (2R)-2-[[3-[(R)-[2-[(2-bromo-3-phenylphenyl)methoxy]-3-pyridinyl]-chloromethoxy]phenyl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[3-[(R)-[2-[(2-bromo-3-phenylphenyl)methoxy]-3-pyridinyl]-chloromethoxy]phenyl]methylamino]-3-hydroxypropanoic acid
PubChem CID142750523
Molecular FormulaC29H26BrClN2O5
Molecular Weight597.89 g/mol
Exact Mass596.07
IUPAC Name(2R)-2-[[3-[(R)-[2-[(2-bromo-3-phenylphenyl)methoxy]-3-pyridinyl]-chloromethoxy]phenyl]methylamino]-3-hydroxypropanoic acid
SMILESO=C(O)[C@@H](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+/m1/s1
InChIKeyQDPYBQLZABYXPK-VPUSJEBWSA-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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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-[(R)-[2-[(2-bromo-3-phenylphenyl)methoxy]-3-pyridinyl]-chloromethoxy]phenyl]methylamino]-3-hydroxypropanoic acid?
The IUPAC name of (2R)-2-[[3-[(R)-[2-[(2-bromo-3-phenylphenyl)methoxy]-3-pyridinyl]-chloromethoxy]phenyl]methylamino]-3-hydroxypropanoic acid (CID 142750523) is (2R)-2-[[3-[(R)-[2-[(2-bromo-3-phenylphenyl)methoxy]-3-pyridinyl]-chloromethoxy]phenyl]methylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2R)-2-[[3-[(R)-[2-[(2-bromo-3-phenylphenyl)methoxy]-3-pyridinyl]-chloromethoxy]phenyl]methylamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2R)-2-[[3-[(R)-[2-[(2-bromo-3-phenylphenyl)methoxy]-3-pyridinyl]-chloromethoxy]phenyl]methylamino]-3-hydroxypropanoic acid is O=C(O)[C@@H](CO)NCc1cccc(O[C@H](Cl)c2cccnc2OCc2cccc(-c3ccccc3)c2Br)c1.
What is the InChIKey of (2R)-2-[[3-[(R)-[2-[(2-bromo-3-phenylphenyl)methoxy]-3-pyridinyl]-chloromethoxy]phenyl]methylamino]-3-hydroxypropanoic acid?
The InChIKey is QDPYBQLZABYXPK-VPUSJEBWSA-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+/m1/s1.
What are the key properties of (2R)-2-[[3-[(R)-[2-[(2-bromo-3-phenylphenyl)methoxy]-3-pyridinyl]-chloromethoxy]phenyl]methylamino]-3-hydroxypropanoic acid?
(2R)-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 (2R)-2-[[3-[(R)-[2-[(2-bromo-3-phenylphenyl)methoxy]-3-pyridinyl]-chloromethoxy]phenyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 142750523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).