(2R)-2-[2-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]-6-methoxyphenoxy]propanoic acid

C19H21N3O5 — CID 99929029

IUPAC(2R)-2-[2-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]-6-methoxyphenoxy]propanoic acid
SMILESCOc1cccc(CN(C)Cc2ccc3nonc3c2)c1O[C@H](C)C(=O)O
InChIInChI=1S/C19H21N3O5/c1-12(19(23)24)26-18-14(5-4-6-17(18)25-3)11-22(2)10-13-7-8-15-16(9-13)21-27-20-15/h4-9,12H,10-11H2,1-3H3,(H,23,24)/t12-/m1/s1
InChIKeyDFJHYMBYHIQWKF-GFCCVEGCSA-N
MW371.39 g/mol
LogP2.72
Rot. Bonds8

About (2R)-2-[2-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]-6-methoxyphenoxy]propanoic acid

(2R)-2-[2-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]-6-methoxyphenoxy]propanoic acid (PubChem CID 99929029) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is (2R)-2-[2-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]-6-methoxyphenoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]-6-methoxyphenoxy]propanoic acid
PubChem CID99929029
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Name(2R)-2-[2-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]-6-methoxyphenoxy]propanoic acid
SMILESCOc1cccc(CN(C)Cc2ccc3nonc3c2)c1O[C@H](C)C(=O)O
InChIInChI=1S/C19H21N3O5/c1-12(19(23)24)26-18-14(5-4-6-17(18)25-3)11-22(2)10-13-7-8-15-16(9-13)21-27-20-15/h4-9,12H,10-11H2,1-3H3,(H,23,24)/t12-/m1/s1
InChIKeyDFJHYMBYHIQWKF-GFCCVEGCSA-N
XLogP2.72
TPSA97.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[2-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]-6-methoxyphenoxy]propanoic acid with MolForge

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Related Compounds

(2S)-2-[2-methoxy-4-[[methyl-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]phenoxy]propanoic acid
CID 99945626
(2R)-2-[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]-N-methylpropanamide
CID 124751778
2-[4-[[benzyl(methyl)amino]methyl]-2-chlorophenoxy]propanoic acid
CID 91788551
(2S)-1-[3-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 25370474
(2R)-2-[2-(hydroxyiminomethyl)-6-methoxyphenoxy]propanoic acid
CID 126251082
2-[2-[(2,2-dimethylmorpholin-4-yl)methyl]-6-methoxyphenoxy]propanoic acid
CID 77098353
2-[2-methoxy-6-[(propan-2-ylamino)methyl]phenoxy]-N,N-dimethylpropanamide
CID 43472036
2-methyl-3-[methyl(quinolin-6-ylmethyl)amino]propanoic acid
CID 55007348
2-[2-chloro-4-[[methyl-[(1-propan-2-ylpyrazol-4-yl)methyl]amino]methyl]phenoxy]propanoic acid
CID 91790493
3-[[(3-methoxy-4-methylsulfanylphenyl)methyl-methylamino]methyl]benzoic acid
CID 122028876
2-(2-methoxyphenyl)-N-methyl-N-(quinolin-5-ylmethyl)acetamide
CID 70744785
(2R)-2-[4-chloro-2-methoxy-6-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenoxy]propanoic acid
CID 99950357

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]-6-methoxyphenoxy]propanoic acid?
The IUPAC name of (2R)-2-[2-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]-6-methoxyphenoxy]propanoic acid (CID 99929029) is (2R)-2-[2-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]-6-methoxyphenoxy]propanoic acid.
What is the SMILES notation for (2R)-2-[2-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]-6-methoxyphenoxy]propanoic acid?
The canonical SMILES for (2R)-2-[2-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]-6-methoxyphenoxy]propanoic acid is COc1cccc(CN(C)Cc2ccc3nonc3c2)c1O[C@H](C)C(=O)O.
What is the InChIKey of (2R)-2-[2-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]-6-methoxyphenoxy]propanoic acid?
The InChIKey is DFJHYMBYHIQWKF-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H21N3O5/c1-12(19(23)24)26-18-14(5-4-6-17(18)25-3)11-22(2)10-13-7-8-15-16(9-13)21-27-20-15/h4-9,12H,10-11H2,1-3H3,(H,23,24)/t12-/m1/s1.
What are the key properties of (2R)-2-[2-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]-6-methoxyphenoxy]propanoic acid?
(2R)-2-[2-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]-6-methoxyphenoxy]propanoic acid has a molecular weight of 371.39 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]-6-methoxyphenoxy]propanoic acid is sourced from PubChem (CID 99929029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).