(2R)-2-(1,3-benzodioxol-5-yl)-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]acetic acid

C16H17NO5 — CID 97195880

IUPAC(2R)-2-(1,3-benzodioxol-5-yl)-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]acetic acid
SMILESCc1ccc(CN(C)[C@@H](C(=O)O)c2ccc3c(c2)OCO3)o1
InChIInChI=1S/C16H17NO5/c1-10-3-5-12(22-10)8-17(2)15(16(18)19)11-4-6-13-14(7-11)21-9-20-13/h3-7,15H,8-9H2,1-2H3,(H,18,19)/t15-/m1/s1
InChIKeyUYBDORWMYAKKST-OAHLLOKOSA-N
MW303.31 g/mol
LogP2.57
Rot. Bonds5

About (2R)-2-(1,3-benzodioxol-5-yl)-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]acetic acid

(2R)-2-(1,3-benzodioxol-5-yl)-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]acetic acid (PubChem CID 97195880) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is (2R)-2-(1,3-benzodioxol-5-yl)-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]acetic acid.

Molecular Properties

Compound Name(2R)-2-(1,3-benzodioxol-5-yl)-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]acetic acid
PubChem CID97195880
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Name(2R)-2-(1,3-benzodioxol-5-yl)-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]acetic acid
SMILESCc1ccc(CN(C)[C@@H](C(=O)O)c2ccc3c(c2)OCO3)o1
InChIInChI=1S/C16H17NO5/c1-10-3-5-12(22-10)8-17(2)15(16(18)19)11-4-6-13-14(7-11)21-9-20-13/h3-7,15H,8-9H2,1-2H3,(H,18,19)/t15-/m1/s1
InChIKeyUYBDORWMYAKKST-OAHLLOKOSA-N
XLogP2.57
TPSA72.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-phenylacetic acid
CID 43526412
2-(1,3-benzodioxol-5-yl)-2-[(1-ethylimidazol-2-yl)methyl-methylamino]acetic acid
CID 72898835
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[methyl-[(3-methyl-4-pyridinyl)methyl]amino]acetic acid
CID 72919496
(2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-thiophen-3-ylacetic acid
CID 164631193
2-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid
CID 82083822
2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-phenylacetohydrazide
CID 63573476
2-[1,3-benzodioxol-5-yl(hydroxy)methyl]butanoic acid
CID 62399238
(2S)-2-[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
CID 97205866
N-methyl-N-[(5-methylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7535670
3-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid
CID 64528353
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl-methylamino]acetic acid
CID 97199449
(2R)-N-(2,5-dimethylphenyl)-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-phenylacetamide
CID 9103359

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,3-benzodioxol-5-yl)-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]acetic acid?
The IUPAC name of (2R)-2-(1,3-benzodioxol-5-yl)-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]acetic acid (CID 97195880) is (2R)-2-(1,3-benzodioxol-5-yl)-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]acetic acid.
What is the SMILES notation for (2R)-2-(1,3-benzodioxol-5-yl)-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]acetic acid?
The canonical SMILES for (2R)-2-(1,3-benzodioxol-5-yl)-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]acetic acid is Cc1ccc(CN(C)[C@@H](C(=O)O)c2ccc3c(c2)OCO3)o1.
What is the InChIKey of (2R)-2-(1,3-benzodioxol-5-yl)-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]acetic acid?
The InChIKey is UYBDORWMYAKKST-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H17NO5/c1-10-3-5-12(22-10)8-17(2)15(16(18)19)11-4-6-13-14(7-11)21-9-20-13/h3-7,15H,8-9H2,1-2H3,(H,18,19)/t15-/m1/s1.
What are the key properties of (2R)-2-(1,3-benzodioxol-5-yl)-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]acetic acid?
(2R)-2-(1,3-benzodioxol-5-yl)-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]acetic acid has a molecular weight of 303.31 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,3-benzodioxol-5-yl)-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]acetic acid is sourced from PubChem (CID 97195880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).