(2R)-3-hydroxy-2-[[2-methoxy-6-[(2-methyl-3-phenylphenyl)methylamino]-3-pyridinyl]methylamino]propanoic acid

C24H27N3O4 — CID 162657958

IUPAC(2R)-3-hydroxy-2-[[2-methoxy-6-[(2-methyl-3-phenylphenyl)methylamino]-3-pyridinyl]methylamino]propanoic acid
SMILESCOc1nc(NCc2cccc(-c3ccccc3)c2C)ccc1CN[C@H](CO)C(=O)O
InChIInChI=1S/C24H27N3O4/c1-16-18(9-6-10-20(16)17-7-4-3-5-8-17)13-26-22-12-11-19(23(27-22)31-2)14-25-21(15-28)24(29)30/h3-12,21,25,28H,13-15H2,1-2H3,(H,26,27)(H,29,30)/t21-/m1/s1
InChIKeyTWHNFPBKNLKGJZ-OAQYLSRUSA-N
MW421.50 g/mol
LogP3.21
Rot. Bonds10

About (2R)-3-hydroxy-2-[[2-methoxy-6-[(2-methyl-3-phenylphenyl)methylamino]-3-pyridinyl]methylamino]propanoic acid

(2R)-3-hydroxy-2-[[2-methoxy-6-[(2-methyl-3-phenylphenyl)methylamino]-3-pyridinyl]methylamino]propanoic acid (PubChem CID 162657958) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is (2R)-3-hydroxy-2-[[2-methoxy-6-[(2-methyl-3-phenylphenyl)methylamino]-3-pyridinyl]methylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-hydroxy-2-[[2-methoxy-6-[(2-methyl-3-phenylphenyl)methylamino]-3-pyridinyl]methylamino]propanoic acid
PubChem CID162657958
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name(2R)-3-hydroxy-2-[[2-methoxy-6-[(2-methyl-3-phenylphenyl)methylamino]-3-pyridinyl]methylamino]propanoic acid
SMILESCOc1nc(NCc2cccc(-c3ccccc3)c2C)ccc1CN[C@H](CO)C(=O)O
InChIInChI=1S/C24H27N3O4/c1-16-18(9-6-10-20(16)17-7-4-3-5-8-17)13-26-22-12-11-19(23(27-22)31-2)14-25-21(15-28)24(29)30/h3-12,21,25,28H,13-15H2,1-2H3,(H,26,27)(H,29,30)/t21-/m1/s1
InChIKeyTWHNFPBKNLKGJZ-OAQYLSRUSA-N
XLogP3.21
TPSA103.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-hydroxy-2-[[2-methoxy-6-[(2-methyl-3-phenylphenyl)methylamino]-3-pyridinyl]methylamino]propanoic acid?
The IUPAC name of (2R)-3-hydroxy-2-[[2-methoxy-6-[(2-methyl-3-phenylphenyl)methylamino]-3-pyridinyl]methylamino]propanoic acid (CID 162657958) is (2R)-3-hydroxy-2-[[2-methoxy-6-[(2-methyl-3-phenylphenyl)methylamino]-3-pyridinyl]methylamino]propanoic acid.
What is the SMILES notation for (2R)-3-hydroxy-2-[[2-methoxy-6-[(2-methyl-3-phenylphenyl)methylamino]-3-pyridinyl]methylamino]propanoic acid?
The canonical SMILES for (2R)-3-hydroxy-2-[[2-methoxy-6-[(2-methyl-3-phenylphenyl)methylamino]-3-pyridinyl]methylamino]propanoic acid is COc1nc(NCc2cccc(-c3ccccc3)c2C)ccc1CN[C@H](CO)C(=O)O.
What is the InChIKey of (2R)-3-hydroxy-2-[[2-methoxy-6-[(2-methyl-3-phenylphenyl)methylamino]-3-pyridinyl]methylamino]propanoic acid?
The InChIKey is TWHNFPBKNLKGJZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-16-18(9-6-10-20(16)17-7-4-3-5-8-17)13-26-22-12-11-19(23(27-22)31-2)14-25-21(15-28)24(29)30/h3-12,21,25,28H,13-15H2,1-2H3,(H,26,27)(H,29,30)/t21-/m1/s1.
What are the key properties of (2R)-3-hydroxy-2-[[2-methoxy-6-[(2-methyl-3-phenylphenyl)methylamino]-3-pyridinyl]methylamino]propanoic acid?
(2R)-3-hydroxy-2-[[2-methoxy-6-[(2-methyl-3-phenylphenyl)methylamino]-3-pyridinyl]methylamino]propanoic acid has a molecular weight of 421.50 g/mol, XLogP of 3.21, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-hydroxy-2-[[2-methoxy-6-[(2-methyl-3-phenylphenyl)methylamino]-3-pyridinyl]methylamino]propanoic acid is sourced from PubChem (CID 162657958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).