(2R)-2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-[3-[3-(hydroxymethyl)-1,2-oxazol-5-yl]phenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid

C36H32ClN3O7 — CID 156787051

IUPAC(2R)-2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-[3-[3-(hydroxymethyl)-1,2-oxazol-5-yl]phenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
SMILESCc1c(COc2cc(OCc3cccc(C#N)c3)c(CN[C@H](CO)C(=O)O)cc2Cl)cccc1-c1cccc(-c2cc(CO)no2)c1
InChIInChI=1S/C36H32ClN3O7/c1-22-27(9-4-10-30(22)25-7-3-8-26(12-25)34-14-29(18-41)40-47-34)21-46-35-15-33(45-20-24-6-2-5-23(11-24)16-38)28(13-31(35)37)17-39-32(19-42)36(43)44/h2-15,32,39,41-42H,17-21H2,1H3,(H,43,44)/t32-/m1/s1
InChIKeyRJQYOZQVVKXROL-JGCGQSQUSA-N
MW654.12 g/mol
LogP6.03
Rot. Bonds14

About (2R)-2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-[3-[3-(hydroxymethyl)-1,2-oxazol-5-yl]phenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid

(2R)-2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-[3-[3-(hydroxymethyl)-1,2-oxazol-5-yl]phenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 156787051) has the molecular formula C36H32ClN3O7 and a molecular weight of 654.12 g/mol. Its IUPAC name is (2R)-2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-[3-[3-(hydroxymethyl)-1,2-oxazol-5-yl]phenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-[3-[3-(hydroxymethyl)-1,2-oxazol-5-yl]phenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
PubChem CID156787051
Molecular FormulaC36H32ClN3O7
Molecular Weight654.12 g/mol
Exact Mass653.19
IUPAC Name(2R)-2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-[3-[3-(hydroxymethyl)-1,2-oxazol-5-yl]phenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
SMILESCc1c(COc2cc(OCc3cccc(C#N)c3)c(CN[C@H](CO)C(=O)O)cc2Cl)cccc1-c1cccc(-c2cc(CO)no2)c1
InChIInChI=1S/C36H32ClN3O7/c1-22-27(9-4-10-30(22)25-7-3-8-26(12-25)34-14-29(18-41)40-47-34)21-46-35-15-33(45-20-24-6-2-5-23(11-24)16-38)28(13-31(35)37)17-39-32(19-42)36(43)44/h2-15,32,39,41-42H,17-21H2,1H3,(H,43,44)/t32-/m1/s1
InChIKeyRJQYOZQVVKXROL-JGCGQSQUSA-N
XLogP6.03
TPSA158.07 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.12
LogP ≤ 56.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2R)-2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-[3-[3-(hydroxymethyl)-1,2-oxazol-5-yl]phenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-[3-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 175876754
2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-(3-cyanophenyl)propanoic acid
CID 118435112
(2S)-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methylamino]-3-hydroxypropanoic acid
CID 118434702
2-[[5-bromo-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 118434828
(2R)-2-[[3-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 118434769
(2R)-2-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(hydroxymethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]butanoic acid
CID 134299019
2-[[4-[[3-[3-(2-amino-2,3-dihydro-1H-inden-5-yl)-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 167160289
2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 118434646
2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-3-methylbutanoic acid
CID 118434673
(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-pyridin-3-ylpropanoic acid
CID 118435048
(2S)-2-[[5-chloro-4-[(2-methyl-3-phenylphenyl)methoxy]-2-[(2-oxochromen-7-yl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 178074757
3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[[(2R)-1,3-dihydroxybut-3-en-2-yl]amino]methyl]-4-methylphenoxy]methyl]benzonitrile
CID 167572400

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-[3-[3-(hydroxymethyl)-1,2-oxazol-5-yl]phenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?
The IUPAC name of (2R)-2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-[3-[3-(hydroxymethyl)-1,2-oxazol-5-yl]phenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid (CID 156787051) is (2R)-2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-[3-[3-(hydroxymethyl)-1,2-oxazol-5-yl]phenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2R)-2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-[3-[3-(hydroxymethyl)-1,2-oxazol-5-yl]phenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2R)-2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-[3-[3-(hydroxymethyl)-1,2-oxazol-5-yl]phenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid is Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN[C@H](CO)C(=O)O)cc2Cl)cccc1-c1cccc(-c2cc(CO)no2)c1.
What is the InChIKey of (2R)-2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-[3-[3-(hydroxymethyl)-1,2-oxazol-5-yl]phenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?
The InChIKey is RJQYOZQVVKXROL-JGCGQSQUSA-N. The full InChI is InChI=1S/C36H32ClN3O7/c1-22-27(9-4-10-30(22)25-7-3-8-26(12-25)34-14-29(18-41)40-47-34)21-46-35-15-33(45-20-24-6-2-5-23(11-24)16-38)28(13-31(35)37)17-39-32(19-42)36(43)44/h2-15,32,39,41-42H,17-21H2,1H3,(H,43,44)/t32-/m1/s1.
What are the key properties of (2R)-2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-[3-[3-(hydroxymethyl)-1,2-oxazol-5-yl]phenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?
(2R)-2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-[3-[3-(hydroxymethyl)-1,2-oxazol-5-yl]phenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 654.12 g/mol, XLogP of 6.03, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-[3-[3-(hydroxymethyl)-1,2-oxazol-5-yl]phenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 156787051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).