(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-phenylpropanoic acid

C18H19NO4 — CID 120510749

IUPAC(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)NCc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H19NO4/c20-18(21)15(10-13-4-2-1-3-5-13)19-12-14-6-7-16-17(11-14)23-9-8-22-16/h1-7,11,15,19H,8-10,12H2,(H,20,21)/t15-/m0/s1
InChIKeyYIASQJJGJJDBRJ-HNNXBMFYSA-N
MW313.35 g/mol
LogP2.24
Rot. Bonds6

About (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-phenylpropanoic acid

(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-phenylpropanoic acid (PubChem CID 120510749) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-phenylpropanoic acid
PubChem CID120510749
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)NCc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H19NO4/c20-18(21)15(10-13-4-2-1-3-5-13)19-12-14-6-7-16-17(11-14)23-9-8-22-16/h1-7,11,15,19H,8-10,12H2,(H,20,21)/t15-/m0/s1
InChIKeyYIASQJJGJJDBRJ-HNNXBMFYSA-N
XLogP2.24
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-phenylpropanoic acid
CID 99796454
(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-phenylpropanoylamino)propanoic acid
CID 57222913
(2S)-2-(benzylamino)-3-phenylpropanoic acid
CID 11832004
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pentanoic acid
CID 65054986
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-methylbutanoic acid
CID 120510601
(2R)-2-(benzylamino)-3-(4-phenylphenyl)propanoic acid
CID 121475383
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-phenylpropanoate
CID 3312735
(2R)-2-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]-3-phenylpropanoic acid
CID 99796445
(2S)-2-[(3-phenoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 99796479
2-amino-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-oxopropanoic acid
CID 115179287
(1S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methyl-1-phenylpropan-1-amine
CID 51924253
(2S)-2-[(3-bromophenyl)methylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 70477172

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-phenylpropanoic acid (CID 120510749) is (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-phenylpropanoic acid is O=C(O)[C@H](Cc1ccccc1)NCc1ccc2c(c1)OCCO2.
What is the InChIKey of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-phenylpropanoic acid?
The InChIKey is YIASQJJGJJDBRJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H19NO4/c20-18(21)15(10-13-4-2-1-3-5-13)19-12-14-6-7-16-17(11-14)23-9-8-22-16/h1-7,11,15,19H,8-10,12H2,(H,20,21)/t15-/m0/s1.
What are the key properties of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-phenylpropanoic acid?
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-phenylpropanoic acid has a molecular weight of 313.35 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-phenylpropanoic acid is sourced from PubChem (CID 120510749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).