(2R)-2-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid

C31H29N3O5 — CID 118434832

IUPAC(2R)-2-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
SMILESCc1c(COc2ccc(CN[C@H](CO)C(=O)O)c(OCc3cncc(C#N)c3)c2)cccc1-c1ccccc1
InChIInChI=1S/C31H29N3O5/c1-21-26(8-5-9-28(21)24-6-3-2-4-7-24)20-38-27-11-10-25(17-34-29(18-35)31(36)37)30(13-27)39-19-23-12-22(14-32)15-33-16-23/h2-13,15-16,29,34-35H,17-20H2,1H3,(H,36,37)/t29-/m1/s1
InChIKeyNBAJSHKXFFMTLV-GDLZYMKVSA-N
MW523.59 g/mol
LogP4.62
Rot. Bonds12

About (2R)-2-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid

(2R)-2-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 118434832) has the molecular formula C31H29N3O5 and a molecular weight of 523.59 g/mol. Its IUPAC name is (2R)-2-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
PubChem CID118434832
Molecular FormulaC31H29N3O5
Molecular Weight523.59 g/mol
Exact Mass523.21
IUPAC Name(2R)-2-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
SMILESCc1c(COc2ccc(CN[C@H](CO)C(=O)O)c(OCc3cncc(C#N)c3)c2)cccc1-c1ccccc1
InChIInChI=1S/C31H29N3O5/c1-21-26(8-5-9-28(21)24-6-3-2-4-7-24)20-38-27-11-10-25(17-34-29(18-35)31(36)37)30(13-27)39-19-23-12-22(14-32)15-33-16-23/h2-13,15-16,29,34-35H,17-20H2,1H3,(H,36,37)/t29-/m1/s1
InChIKeyNBAJSHKXFFMTLV-GDLZYMKVSA-N
XLogP4.62
TPSA124.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.59
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?
The IUPAC name of (2R)-2-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid (CID 118434832) is (2R)-2-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2R)-2-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2R)-2-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid is Cc1c(COc2ccc(CN[C@H](CO)C(=O)O)c(OCc3cncc(C#N)c3)c2)cccc1-c1ccccc1.
What is the InChIKey of (2R)-2-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?
The InChIKey is NBAJSHKXFFMTLV-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H29N3O5/c1-21-26(8-5-9-28(21)24-6-3-2-4-7-24)20-38-27-11-10-25(17-34-29(18-35)31(36)37)30(13-27)39-19-23-12-22(14-32)15-33-16-23/h2-13,15-16,29,34-35H,17-20H2,1H3,(H,36,37)/t29-/m1/s1.
What are the key properties of (2R)-2-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?
(2R)-2-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 523.59 g/mol, XLogP of 4.62, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 118434832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).