(2S)-2-[[4-fluoro-3-[5-(2-methyl-3-phenylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]methylamino]-3-hydroxypropanoic acid

C25H22FN3O4 — CID 175433866

IUPAC(2S)-2-[[4-fluoro-3-[5-(2-methyl-3-phenylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]methylamino]-3-hydroxypropanoic acid
SMILESCc1c(-c2ccccc2)cccc1-c1nnc(-c2cc(CN[C@@H](CO)C(=O)O)ccc2F)o1
InChIInChI=1S/C25H22FN3O4/c1-15-18(17-6-3-2-4-7-17)8-5-9-19(15)23-28-29-24(33-23)20-12-16(10-11-21(20)26)13-27-22(14-30)25(31)32/h2-12,22,27,30H,13-14H2,1H3,(H,31,32)/t22-/m0/s1
InChIKeyITDVWCDKIVWPOE-QFIPXVFZSA-N
MW447.47 g/mol
LogP4.05
Rot. Bonds8

About (2S)-2-[[4-fluoro-3-[5-(2-methyl-3-phenylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]methylamino]-3-hydroxypropanoic acid

(2S)-2-[[4-fluoro-3-[5-(2-methyl-3-phenylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 175433866) has the molecular formula C25H22FN3O4 and a molecular weight of 447.47 g/mol. Its IUPAC name is (2S)-2-[[4-fluoro-3-[5-(2-methyl-3-phenylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-fluoro-3-[5-(2-methyl-3-phenylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]methylamino]-3-hydroxypropanoic acid
PubChem CID175433866
Molecular FormulaC25H22FN3O4
Molecular Weight447.47 g/mol
Exact Mass447.16
IUPAC Name(2S)-2-[[4-fluoro-3-[5-(2-methyl-3-phenylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]methylamino]-3-hydroxypropanoic acid
SMILESCc1c(-c2ccccc2)cccc1-c1nnc(-c2cc(CN[C@@H](CO)C(=O)O)ccc2F)o1
InChIInChI=1S/C25H22FN3O4/c1-15-18(17-6-3-2-4-7-17)8-5-9-19(15)23-28-29-24(33-23)20-12-16(10-11-21(20)26)13-27-22(14-30)25(31)32/h2-12,22,27,30H,13-14H2,1H3,(H,31,32)/t22-/m0/s1
InChIKeyITDVWCDKIVWPOE-QFIPXVFZSA-N
XLogP4.05
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-fluoro-3-[5-(2-methyl-3-phenylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]methylamino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[4-fluoro-3-[5-(2-methyl-3-phenylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]methylamino]-3-hydroxypropanoic acid (CID 175433866) is (2S)-2-[[4-fluoro-3-[5-(2-methyl-3-phenylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]methylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[4-fluoro-3-[5-(2-methyl-3-phenylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]methylamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[4-fluoro-3-[5-(2-methyl-3-phenylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]methylamino]-3-hydroxypropanoic acid is Cc1c(-c2ccccc2)cccc1-c1nnc(-c2cc(CN[C@@H](CO)C(=O)O)ccc2F)o1.
What is the InChIKey of (2S)-2-[[4-fluoro-3-[5-(2-methyl-3-phenylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]methylamino]-3-hydroxypropanoic acid?
The InChIKey is ITDVWCDKIVWPOE-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H22FN3O4/c1-15-18(17-6-3-2-4-7-17)8-5-9-19(15)23-28-29-24(33-23)20-12-16(10-11-21(20)26)13-27-22(14-30)25(31)32/h2-12,22,27,30H,13-14H2,1H3,(H,31,32)/t22-/m0/s1.
What are the key properties of (2S)-2-[[4-fluoro-3-[5-(2-methyl-3-phenylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]methylamino]-3-hydroxypropanoic acid?
(2S)-2-[[4-fluoro-3-[5-(2-methyl-3-phenylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 447.47 g/mol, XLogP of 4.05, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-fluoro-3-[5-(2-methyl-3-phenylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 175433866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).