(2R)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-phenylpropanoic acid

C19H21NO5 — CID 99796454

IUPAC(2R)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-phenylpropanoic acid
SMILESCOc1cc(CN[C@H](Cc2ccccc2)C(=O)O)cc2c1OCCO2
InChIInChI=1S/C19H21NO5/c1-23-16-10-14(11-17-18(16)25-8-7-24-17)12-20-15(19(21)22)9-13-5-3-2-4-6-13/h2-6,10-11,15,20H,7-9,12H2,1H3,(H,21,22)/t15-/m1/s1
InChIKeyZPGKHKRHIKQJEQ-OAHLLOKOSA-N
MW343.38 g/mol
LogP2.25
Rot. Bonds7

About (2R)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-phenylpropanoic acid

(2R)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-phenylpropanoic acid (PubChem CID 99796454) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is (2R)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-phenylpropanoic acid
PubChem CID99796454
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Name(2R)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-phenylpropanoic acid
SMILESCOc1cc(CN[C@H](Cc2ccccc2)C(=O)O)cc2c1OCCO2
InChIInChI=1S/C19H21NO5/c1-23-16-10-14(11-17-18(16)25-8-7-24-17)12-20-15(19(21)22)9-13-5-3-2-4-6-13/h2-6,10-11,15,20H,7-9,12H2,1H3,(H,21,22)/t15-/m1/s1
InChIKeyZPGKHKRHIKQJEQ-OAHLLOKOSA-N
XLogP2.25
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-phenylpropanoic acid with MolForge

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Related Compounds

(2S)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-phenylpropanoic acid
CID 45339783
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-phenylpropanoic acid
CID 120510749
(2R)-2-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]-3-phenylpropanoic acid
CID 99796445
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]propan-2-amine
CID 60657642
(2S)-2-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3-phenylpropanoic acid
CID 120510723
(2S)-2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 99796449
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9067138
N-benzyl-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 8777041
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-naphthalen-1-ylethanamine
CID 60590247
N-(furan-2-ylmethyl)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanamide
CID 119129029
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3,3-dimethylbutan-2-amine
CID 115623172
(2S)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 120510754

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-phenylpropanoic acid (CID 99796454) is (2R)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-phenylpropanoic acid is COc1cc(CN[C@H](Cc2ccccc2)C(=O)O)cc2c1OCCO2.
What is the InChIKey of (2R)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-phenylpropanoic acid?
The InChIKey is ZPGKHKRHIKQJEQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H21NO5/c1-23-16-10-14(11-17-18(16)25-8-7-24-17)12-20-15(19(21)22)9-13-5-3-2-4-6-13/h2-6,10-11,15,20H,7-9,12H2,1H3,(H,21,22)/t15-/m1/s1.
What are the key properties of (2R)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-phenylpropanoic acid?
(2R)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-phenylpropanoic acid has a molecular weight of 343.38 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 99796454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).