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

C33H33N3O4 — CID 162648160

IUPAC(2R)-2-[[2-[(3-cyanophenyl)methoxy]-5-methyl-4-[(2-methyl-3-phenylphenyl)methylamino]phenyl]methylamino]-3-hydroxypropanoic acid
SMILESCc1cc(CN[C@H](CO)C(=O)O)c(OCc2cccc(C#N)c2)cc1NCc1cccc(-c2ccccc2)c1C
InChIInChI=1S/C33H33N3O4/c1-22-14-28(19-36-31(20-37)33(38)39)32(40-21-25-9-6-8-24(15-25)17-34)16-30(22)35-18-27-12-7-13-29(23(27)2)26-10-4-3-5-11-26/h3-16,31,35-37H,18-21H2,1-2H3,(H,38,39)/t31-/m1/s1
InChIKeyIFKZIUSZZCYAHB-WJOKGBTCSA-N
MW535.64 g/mol
LogP5.57
Rot. Bonds12

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

(2R)-2-[[2-[(3-cyanophenyl)methoxy]-5-methyl-4-[(2-methyl-3-phenylphenyl)methylamino]phenyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 162648160) has the molecular formula C33H33N3O4 and a molecular weight of 535.64 g/mol. Its IUPAC name is (2R)-2-[[2-[(3-cyanophenyl)methoxy]-5-methyl-4-[(2-methyl-3-phenylphenyl)methylamino]phenyl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[(3-cyanophenyl)methoxy]-5-methyl-4-[(2-methyl-3-phenylphenyl)methylamino]phenyl]methylamino]-3-hydroxypropanoic acid
PubChem CID162648160
Molecular FormulaC33H33N3O4
Molecular Weight535.64 g/mol
Exact Mass535.25
IUPAC Name(2R)-2-[[2-[(3-cyanophenyl)methoxy]-5-methyl-4-[(2-methyl-3-phenylphenyl)methylamino]phenyl]methylamino]-3-hydroxypropanoic acid
SMILESCc1cc(CN[C@H](CO)C(=O)O)c(OCc2cccc(C#N)c2)cc1NCc1cccc(-c2ccccc2)c1C
InChIInChI=1S/C33H33N3O4/c1-22-14-28(19-36-31(20-37)33(38)39)32(40-21-25-9-6-8-24(15-25)17-34)16-30(22)35-18-27-12-7-13-29(23(27)2)26-10-4-3-5-11-26/h3-16,31,35-37H,18-21H2,1-2H3,(H,38,39)/t31-/m1/s1
InChIKeyIFKZIUSZZCYAHB-WJOKGBTCSA-N
XLogP5.57
TPSA114.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.64
LogP ≤ 55.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[(3-cyanophenyl)methoxy]-5-methyl-4-[(2-methyl-3-phenylphenyl)methylamino]phenyl]methylamino]-3-hydroxypropanoic acid?
The IUPAC name of (2R)-2-[[2-[(3-cyanophenyl)methoxy]-5-methyl-4-[(2-methyl-3-phenylphenyl)methylamino]phenyl]methylamino]-3-hydroxypropanoic acid (CID 162648160) is (2R)-2-[[2-[(3-cyanophenyl)methoxy]-5-methyl-4-[(2-methyl-3-phenylphenyl)methylamino]phenyl]methylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2R)-2-[[2-[(3-cyanophenyl)methoxy]-5-methyl-4-[(2-methyl-3-phenylphenyl)methylamino]phenyl]methylamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2R)-2-[[2-[(3-cyanophenyl)methoxy]-5-methyl-4-[(2-methyl-3-phenylphenyl)methylamino]phenyl]methylamino]-3-hydroxypropanoic acid is Cc1cc(CN[C@H](CO)C(=O)O)c(OCc2cccc(C#N)c2)cc1NCc1cccc(-c2ccccc2)c1C.
What is the InChIKey of (2R)-2-[[2-[(3-cyanophenyl)methoxy]-5-methyl-4-[(2-methyl-3-phenylphenyl)methylamino]phenyl]methylamino]-3-hydroxypropanoic acid?
The InChIKey is IFKZIUSZZCYAHB-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H33N3O4/c1-22-14-28(19-36-31(20-37)33(38)39)32(40-21-25-9-6-8-24(15-25)17-34)16-30(22)35-18-27-12-7-13-29(23(27)2)26-10-4-3-5-11-26/h3-16,31,35-37H,18-21H2,1-2H3,(H,38,39)/t31-/m1/s1.
What are the key properties of (2R)-2-[[2-[(3-cyanophenyl)methoxy]-5-methyl-4-[(2-methyl-3-phenylphenyl)methylamino]phenyl]methylamino]-3-hydroxypropanoic acid?
(2R)-2-[[2-[(3-cyanophenyl)methoxy]-5-methyl-4-[(2-methyl-3-phenylphenyl)methylamino]phenyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 535.64 g/mol, XLogP of 5.57, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[(3-cyanophenyl)methoxy]-5-methyl-4-[(2-methyl-3-phenylphenyl)methylamino]phenyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 162648160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).