(2S)-2-[2-methoxy-4-[[methyl-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]phenoxy]propanoic acid

C16H21N3O5 — CID 99945626

IUPAC(2S)-2-[2-methoxy-4-[[methyl-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]phenoxy]propanoic acid
SMILESCOc1cc(CN(C)Cc2nc(C)no2)ccc1O[C@@H](C)C(=O)O
InChIInChI=1S/C16H21N3O5/c1-10(16(20)21)23-13-6-5-12(7-14(13)22-4)8-19(3)9-15-17-11(2)18-24-15/h5-7,10H,8-9H2,1-4H3,(H,20,21)/t10-/m0/s1
InChIKeyPRUXDYDREMRZJG-JTQLQIEISA-N
MW335.36 g/mol
LogP1.87
Rot. Bonds8

About (2S)-2-[2-methoxy-4-[[methyl-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]phenoxy]propanoic acid

(2S)-2-[2-methoxy-4-[[methyl-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]phenoxy]propanoic acid (PubChem CID 99945626) has the molecular formula C16H21N3O5 and a molecular weight of 335.36 g/mol. Its IUPAC name is (2S)-2-[2-methoxy-4-[[methyl-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-methoxy-4-[[methyl-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]phenoxy]propanoic acid
PubChem CID99945626
Molecular FormulaC16H21N3O5
Molecular Weight335.36 g/mol
Exact Mass335.15
IUPAC Name(2S)-2-[2-methoxy-4-[[methyl-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]phenoxy]propanoic acid
SMILESCOc1cc(CN(C)Cc2nc(C)no2)ccc1O[C@@H](C)C(=O)O
InChIInChI=1S/C16H21N3O5/c1-10(16(20)21)23-13-6-5-12(7-14(13)22-4)8-19(3)9-15-17-11(2)18-24-15/h5-7,10H,8-9H2,1-4H3,(H,20,21)/t10-/m0/s1
InChIKeyPRUXDYDREMRZJG-JTQLQIEISA-N
XLogP1.87
TPSA97.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-(4-ethyl-2-methoxyphenoxy)propanoic acid
CID 107663541
1-(3,4-dimethoxyphenyl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 9058292
1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine
CID 41294544
1-[4-(difluoromethoxy)phenyl]-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 134038345
N-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methylmethanamine
CID 55912720
2-[4-[[benzyl(methyl)amino]methyl]-2-chlorophenoxy]propanoic acid
CID 91788551
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide
CID 46418975
1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methyl-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 51310511
2-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride
CID 119912734
2-[(3-methoxy-4-propan-2-yloxyphenyl)methyl-methylamino]propanoic acid
CID 122036778
(2R)-2-[2-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]-6-methoxyphenoxy]propanoic acid
CID 99929029
3-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]propanoic acid
CID 60648152

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-methoxy-4-[[methyl-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]phenoxy]propanoic acid?
The IUPAC name of (2S)-2-[2-methoxy-4-[[methyl-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]phenoxy]propanoic acid (CID 99945626) is (2S)-2-[2-methoxy-4-[[methyl-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]phenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[2-methoxy-4-[[methyl-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]phenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[2-methoxy-4-[[methyl-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]phenoxy]propanoic acid is COc1cc(CN(C)Cc2nc(C)no2)ccc1O[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[2-methoxy-4-[[methyl-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]phenoxy]propanoic acid?
The InChIKey is PRUXDYDREMRZJG-JTQLQIEISA-N. The full InChI is InChI=1S/C16H21N3O5/c1-10(16(20)21)23-13-6-5-12(7-14(13)22-4)8-19(3)9-15-17-11(2)18-24-15/h5-7,10H,8-9H2,1-4H3,(H,20,21)/t10-/m0/s1.
What are the key properties of (2S)-2-[2-methoxy-4-[[methyl-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]phenoxy]propanoic acid?
(2S)-2-[2-methoxy-4-[[methyl-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]phenoxy]propanoic acid has a molecular weight of 335.36 g/mol, XLogP of 1.87, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-methoxy-4-[[methyl-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 99945626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).