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

C33H33N3O4 — CID 162655187

IUPAC(2R)-2-[[2-[(3-cyanophenyl)methoxy]-4-[methyl-[(2-methyl-3-phenylphenyl)methyl]amino]phenyl]methylamino]-3-hydroxypropanoic acid
SMILESCc1c(CN(C)c2ccc(CN[C@H](CO)C(=O)O)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccccc1
InChIInChI=1S/C33H33N3O4/c1-23-28(12-7-13-30(23)26-10-4-3-5-11-26)20-36(2)29-15-14-27(19-35-31(21-37)33(38)39)32(17-29)40-22-25-9-6-8-24(16-25)18-34/h3-17,31,35,37H,19-22H2,1-2H3,(H,38,39)/t31-/m1/s1
InChIKeyJZSKYTVMVRCVFJ-WJOKGBTCSA-N
MW535.64 g/mol
LogP5.28
Rot. Bonds12

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

(2R)-2-[[2-[(3-cyanophenyl)methoxy]-4-[methyl-[(2-methyl-3-phenylphenyl)methyl]amino]phenyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 162655187) has the molecular formula C33H33N3O4 and a molecular weight of 535.64 g/mol. Its IUPAC name is (2R)-2-[[2-[(3-cyanophenyl)methoxy]-4-[methyl-[(2-methyl-3-phenylphenyl)methyl]amino]phenyl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[(3-cyanophenyl)methoxy]-4-[methyl-[(2-methyl-3-phenylphenyl)methyl]amino]phenyl]methylamino]-3-hydroxypropanoic acid
PubChem CID162655187
Molecular FormulaC33H33N3O4
Molecular Weight535.64 g/mol
Exact Mass535.25
IUPAC Name(2R)-2-[[2-[(3-cyanophenyl)methoxy]-4-[methyl-[(2-methyl-3-phenylphenyl)methyl]amino]phenyl]methylamino]-3-hydroxypropanoic acid
SMILESCc1c(CN(C)c2ccc(CN[C@H](CO)C(=O)O)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccccc1
InChIInChI=1S/C33H33N3O4/c1-23-28(12-7-13-30(23)26-10-4-3-5-11-26)20-36(2)29-15-14-27(19-35-31(21-37)33(38)39)32(17-29)40-22-25-9-6-8-24(16-25)18-34/h3-17,31,35,37H,19-22H2,1-2H3,(H,38,39)/t31-/m1/s1
InChIKeyJZSKYTVMVRCVFJ-WJOKGBTCSA-N
XLogP5.28
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.64
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[(3-cyanophenyl)methoxy]-4-[methyl-[(2-methyl-3-phenylphenyl)methyl]amino]phenyl]methylamino]-3-hydroxypropanoic acid?
The IUPAC name of (2R)-2-[[2-[(3-cyanophenyl)methoxy]-4-[methyl-[(2-methyl-3-phenylphenyl)methyl]amino]phenyl]methylamino]-3-hydroxypropanoic acid (CID 162655187) is (2R)-2-[[2-[(3-cyanophenyl)methoxy]-4-[methyl-[(2-methyl-3-phenylphenyl)methyl]amino]phenyl]methylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2R)-2-[[2-[(3-cyanophenyl)methoxy]-4-[methyl-[(2-methyl-3-phenylphenyl)methyl]amino]phenyl]methylamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2R)-2-[[2-[(3-cyanophenyl)methoxy]-4-[methyl-[(2-methyl-3-phenylphenyl)methyl]amino]phenyl]methylamino]-3-hydroxypropanoic acid is Cc1c(CN(C)c2ccc(CN[C@H](CO)C(=O)O)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccccc1.
What is the InChIKey of (2R)-2-[[2-[(3-cyanophenyl)methoxy]-4-[methyl-[(2-methyl-3-phenylphenyl)methyl]amino]phenyl]methylamino]-3-hydroxypropanoic acid?
The InChIKey is JZSKYTVMVRCVFJ-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H33N3O4/c1-23-28(12-7-13-30(23)26-10-4-3-5-11-26)20-36(2)29-15-14-27(19-35-31(21-37)33(38)39)32(17-29)40-22-25-9-6-8-24(16-25)18-34/h3-17,31,35,37H,19-22H2,1-2H3,(H,38,39)/t31-/m1/s1.
What are the key properties of (2R)-2-[[2-[(3-cyanophenyl)methoxy]-4-[methyl-[(2-methyl-3-phenylphenyl)methyl]amino]phenyl]methylamino]-3-hydroxypropanoic acid?
(2R)-2-[[2-[(3-cyanophenyl)methoxy]-4-[methyl-[(2-methyl-3-phenylphenyl)methyl]amino]phenyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 535.64 g/mol, XLogP of 5.28, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[(3-cyanophenyl)methoxy]-4-[methyl-[(2-methyl-3-phenylphenyl)methyl]amino]phenyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 162655187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).