(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl-methylamino]acetic acid

C17H21N3O5 — CID 97199449

IUPAC(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl-methylamino]acetic acid
SMILESCOCc1cc(CN(C)[C@H](C(=O)O)c2ccc3c(c2)OCCO3)n[nH]1
InChIInChI=1S/C17H21N3O5/c1-20(9-12-8-13(10-23-2)19-18-12)16(17(21)22)11-3-4-14-15(7-11)25-6-5-24-14/h3-4,7-8,16H,5-6,9-10H2,1-2H3,(H,18,19)(H,21,22)/t16-/m0/s1
InChIKeyOOAAJEDENUBCRJ-INIZCTEOSA-N
MW347.37 g/mol
LogP1.59
Rot. Bonds7

About (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl-methylamino]acetic acid

(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl-methylamino]acetic acid (PubChem CID 97199449) has the molecular formula C17H21N3O5 and a molecular weight of 347.37 g/mol. Its IUPAC name is (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl-methylamino]acetic acid.

Molecular Properties

Compound Name(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl-methylamino]acetic acid
PubChem CID97199449
Molecular FormulaC17H21N3O5
Molecular Weight347.37 g/mol
Exact Mass347.15
IUPAC Name(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl-methylamino]acetic acid
SMILESCOCc1cc(CN(C)[C@H](C(=O)O)c2ccc3c(c2)OCCO3)n[nH]1
InChIInChI=1S/C17H21N3O5/c1-20(9-12-8-13(10-23-2)19-18-12)16(17(21)22)11-3-4-14-15(7-11)25-6-5-24-14/h3-4,7-8,16H,5-6,9-10H2,1-2H3,(H,18,19)(H,21,22)/t16-/m0/s1
InChIKeyOOAAJEDENUBCRJ-INIZCTEOSA-N
XLogP1.59
TPSA96.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[methyl-[(3-methyl-4-pyridinyl)methyl]amino]acetic acid
CID 72919496
(2S)-2-[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
CID 97205866
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(dipropylamino)acetic acid
CID 84749219
(2R)-2-(1,3-benzodioxol-5-yl)-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]acetic acid
CID 97195880
N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylethanamine;2,2,2-trifluoroacetic acid
CID 154891916
2-(1,3-benzodioxol-5-yl)-2-[(1-ethylimidazol-2-yl)methyl-methylamino]acetic acid
CID 72898835
2-[[2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-sulfanylideneethyl]-methylamino]acetic acid
CID 84749657
(2S)-2-(3-chloro-4-methoxyphenyl)-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid
CID 97190063
(2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-thiophen-3-ylacetic acid
CID 164631193
methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-fluoroacetate
CID 105426445
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methoxyacetic acid
CID 116769366
2-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
CID 4625672

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl-methylamino]acetic acid?
The IUPAC name of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl-methylamino]acetic acid (CID 97199449) is (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl-methylamino]acetic acid.
What is the SMILES notation for (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl-methylamino]acetic acid?
The canonical SMILES for (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl-methylamino]acetic acid is COCc1cc(CN(C)[C@H](C(=O)O)c2ccc3c(c2)OCCO3)n[nH]1.
What is the InChIKey of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl-methylamino]acetic acid?
The InChIKey is OOAAJEDENUBCRJ-INIZCTEOSA-N. The full InChI is InChI=1S/C17H21N3O5/c1-20(9-12-8-13(10-23-2)19-18-12)16(17(21)22)11-3-4-14-15(7-11)25-6-5-24-14/h3-4,7-8,16H,5-6,9-10H2,1-2H3,(H,18,19)(H,21,22)/t16-/m0/s1.
What are the key properties of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl-methylamino]acetic acid?
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl-methylamino]acetic acid has a molecular weight of 347.37 g/mol, XLogP of 1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl-methylamino]acetic acid is sourced from PubChem (CID 97199449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).