(2S)-2-[[6-(difluoromethoxy)-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methylamino]-3-(4-hydroxyphenyl)propanoic acid

C31H26F2N2O5 — CID 156900154

IUPAC(2S)-2-[[6-(difluoromethoxy)-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methylamino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCc1c(-c2ccccc2)cccc1-c1nc2cc(CN[C@@H](Cc3ccc(O)cc3)C(=O)O)c(OC(F)F)cc2o1
InChIInChI=1S/C31H26F2N2O5/c1-18-23(20-6-3-2-4-7-20)8-5-9-24(18)29-35-25-15-21(27(40-31(32)33)16-28(25)39-29)17-34-26(30(37)38)14-19-10-12-22(36)13-11-19/h2-13,15-16,26,31,34,36H,14,17H2,1H3,(H,37,38)/t26-/m0/s1
InChIKeyUHQSLUJDSOAMRR-SANMLTNESA-N
MW544.55 g/mol
LogP6.56
Rot. Bonds10

About (2S)-2-[[6-(difluoromethoxy)-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methylamino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[[6-(difluoromethoxy)-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methylamino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 156900154) has the molecular formula C31H26F2N2O5 and a molecular weight of 544.55 g/mol. Its IUPAC name is (2S)-2-[[6-(difluoromethoxy)-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methylamino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[6-(difluoromethoxy)-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methylamino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID156900154
Molecular FormulaC31H26F2N2O5
Molecular Weight544.55 g/mol
Exact Mass544.18
IUPAC Name(2S)-2-[[6-(difluoromethoxy)-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methylamino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCc1c(-c2ccccc2)cccc1-c1nc2cc(CN[C@@H](Cc3ccc(O)cc3)C(=O)O)c(OC(F)F)cc2o1
InChIInChI=1S/C31H26F2N2O5/c1-18-23(20-6-3-2-4-7-20)8-5-9-24(18)29-35-25-15-21(27(40-31(32)33)16-28(25)39-29)17-34-26(30(37)38)14-19-10-12-22(36)13-11-19/h2-13,15-16,26,31,34,36H,14,17H2,1H3,(H,37,38)/t26-/m0/s1
InChIKeyUHQSLUJDSOAMRR-SANMLTNESA-N
XLogP6.56
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.55
LogP ≤ 56.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 6-(difluoromethoxy)-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazole-5-carboxylate
CID 146475582
(2S)-1-[[2-[3-[3-[4-[(S)-amino(carboxy)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 155038137
methyl 1-[[6-(difluoromethoxy)-2-[3-[3-[4-[(3-fluoropyrrolidin-1-yl)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate
CID 164717084
(2S)-1-[[2-[3-[3-[4-(diaminomethylideneamino)phenyl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 155038129
1-[[2-(2-methyl-3-phenylphenyl)-6-propan-2-yloxy-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid
CID 150780569
[1-[[6-(difluoromethoxy)-2-[2-methyl-3-(2-methylphenyl)phenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidin-3-yl]methanol
CID 175706980
(2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[(2-methylsulfonylethylamino)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 156788264
(2S)-1-[[6-(difluoromethoxy)-2-[3-[2-fluoro-3-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 155038565
methyl (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate
CID 155038533
(2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[(3-fluoroazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 156788247
(2S)-2-[[4-fluoro-3-[5-(2-methyl-3-phenylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]methylamino]-3-hydroxypropanoic acid
CID 175433866
methyl (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[4-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-oxazol-2-yl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate
CID 175360652

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-(difluoromethoxy)-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methylamino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[6-(difluoromethoxy)-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methylamino]-3-(4-hydroxyphenyl)propanoic acid (CID 156900154) is (2S)-2-[[6-(difluoromethoxy)-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methylamino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[6-(difluoromethoxy)-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methylamino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[6-(difluoromethoxy)-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methylamino]-3-(4-hydroxyphenyl)propanoic acid is Cc1c(-c2ccccc2)cccc1-c1nc2cc(CN[C@@H](Cc3ccc(O)cc3)C(=O)O)c(OC(F)F)cc2o1.
What is the InChIKey of (2S)-2-[[6-(difluoromethoxy)-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methylamino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is UHQSLUJDSOAMRR-SANMLTNESA-N. The full InChI is InChI=1S/C31H26F2N2O5/c1-18-23(20-6-3-2-4-7-20)8-5-9-24(18)29-35-25-15-21(27(40-31(32)33)16-28(25)39-29)17-34-26(30(37)38)14-19-10-12-22(36)13-11-19/h2-13,15-16,26,31,34,36H,14,17H2,1H3,(H,37,38)/t26-/m0/s1.
What are the key properties of (2S)-2-[[6-(difluoromethoxy)-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methylamino]-3-(4-hydroxyphenyl)propanoic acid?
(2S)-2-[[6-(difluoromethoxy)-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methylamino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 544.55 g/mol, XLogP of 6.56, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-(difluoromethoxy)-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methylamino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 156900154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).