(2S)-2-amino-3-[4-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]propanoic acid

C18H17N3O4 — CID 162650291

IUPAC(2S)-2-amino-3-[4-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]propanoic acid
SMILESCOc1ccc(-c2nnc(-c3ccc(C[C@H](N)C(=O)O)cc3)o2)cc1
InChIInChI=1S/C18H17N3O4/c1-24-14-8-6-13(7-9-14)17-21-20-16(25-17)12-4-2-11(3-5-12)10-15(19)18(22)23/h2-9,15H,10,19H2,1H3,(H,22,23)/t15-/m0/s1
InChIKeyZLKXNSDWDXADGD-HNNXBMFYSA-N
MW339.35 g/mol
LogP2.37
Rot. Bonds6

About (2S)-2-amino-3-[4-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]propanoic acid

(2S)-2-amino-3-[4-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]propanoic acid (PubChem CID 162650291) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]propanoic acid
PubChem CID162650291
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name(2S)-2-amino-3-[4-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]propanoic acid
SMILESCOc1ccc(-c2nnc(-c3ccc(C[C@H](N)C(=O)O)cc3)o2)cc1
InChIInChI=1S/C18H17N3O4/c1-24-14-8-6-13(7-9-14)17-21-20-16(25-17)12-4-2-11(3-5-12)10-15(19)18(22)23/h2-9,15H,10,19H2,1H3,(H,22,23)/t15-/m0/s1
InChIKeyZLKXNSDWDXADGD-HNNXBMFYSA-N
XLogP2.37
TPSA111.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-3-[4-(4-methoxyphenyl)phenyl]propanoic acid
CID 23285642
(2S)-2-amino-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 24802313
2-amino-2-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]acetic acid
CID 82363348
(3R)-3-amino-4-(4-methoxyphenyl)butan-2-one;ethane
CID 143607280
(2S)-2-amino-3-[4-[5-[3-(4-methoxyphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride
CID 164571329
(2S)-2-amino-3-[4-(4-methoxy-2-methylphenyl)phenyl]propanoic acid
CID 67243066
2-amino-3-[4-(3-methoxyphenyl)phenyl]propanoic acid
CID 12968475
(2S)-2-amino-3-[4-(4-methoxy-2-pyridinyl)phenyl]propanoic acid
CID 172529534
[4-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl] acetate
CID 144750250
2-amino-4-[(4-methoxyphenyl)methyl]pentanedioic acid
CID 53396139
methyl 2-amino-3-(4-methoxyphenyl)propanoate chloride
CID 162332781
bicyclo[2.2.0]hexa-1,3,5-triene;3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 175236429

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]propanoic acid (CID 162650291) is (2S)-2-amino-3-[4-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]propanoic acid is COc1ccc(-c2nnc(-c3ccc(C[C@H](N)C(=O)O)cc3)o2)cc1.
What is the InChIKey of (2S)-2-amino-3-[4-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]propanoic acid?
The InChIKey is ZLKXNSDWDXADGD-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-24-14-8-6-13(7-9-14)17-21-20-16(25-17)12-4-2-11(3-5-12)10-15(19)18(22)23/h2-9,15H,10,19H2,1H3,(H,22,23)/t15-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]propanoic acid has a molecular weight of 339.35 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 162650291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).