(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyrazine-2-carbonylamino)propanoic acid

C16H15N3O5 — CID 146266894

IUPAC(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyrazine-2-carbonylamino)propanoic acid
SMILESO=C(N[C@@H](Cc1ccc2c(c1)OCCO2)C(=O)O)c1cnccn1
InChIInChI=1S/C16H15N3O5/c20-15(12-9-17-3-4-18-12)19-11(16(21)22)7-10-1-2-13-14(8-10)24-6-5-23-13/h1-4,8-9,11H,5-7H2,(H,19,20)(H,21,22)/t11-/m0/s1
InChIKeyMOTYKXZXIBLMLE-NSHDSACASA-N
MW329.31 g/mol
LogP0.67
Rot. Bonds5

About (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyrazine-2-carbonylamino)propanoic acid

(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyrazine-2-carbonylamino)propanoic acid (PubChem CID 146266894) has the molecular formula C16H15N3O5 and a molecular weight of 329.31 g/mol. Its IUPAC name is (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyrazine-2-carbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyrazine-2-carbonylamino)propanoic acid
PubChem CID146266894
Molecular FormulaC16H15N3O5
Molecular Weight329.31 g/mol
Exact Mass329.10
IUPAC Name(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyrazine-2-carbonylamino)propanoic acid
SMILESO=C(N[C@@H](Cc1ccc2c(c1)OCCO2)C(=O)O)c1cnccn1
InChIInChI=1S/C16H15N3O5/c20-15(12-9-17-3-4-18-12)19-11(16(21)22)7-10-1-2-13-14(8-10)24-6-5-23-13/h1-4,8-9,11H,5-7H2,(H,19,20)(H,21,22)/t11-/m0/s1
InChIKeyMOTYKXZXIBLMLE-NSHDSACASA-N
XLogP0.67
TPSA110.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazine-2-carboxamide
CID 695351
(2S)-2-(pyrazine-2-carbonylamino)butanedioic acid
CID 112733139
(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-phenylpropanoylamino)propanoic acid
CID 57222913
(2S)-4-hydroxy-2-(pyrazine-2-carbonylamino)butanoic acid
CID 107822419
(2S)-3-cyclobutyl-2-(pyrazine-2-carbonylamino)propanoic acid
CID 162739047
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-phenylpropanoic acid
CID 120510749
N-[(2S)-1-[[(E)-3-methylbut-1-enyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
CID 163197279
2-(pyrazine-2-carbonylamino)hexanoic acid
CID 43388148
2-[[3-[4-[carboxy(difluoro)methyl]phenyl]-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]propanoic acid
CID 18715474
(E)-2-(pyrazine-2-carbonylamino)hex-4-enoic acid
CID 120692944
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pyrazine-2-carboxamide
CID 26902972
5,5-dimethyl-2-[[3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]hexanoic acid
CID 175532859

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyrazine-2-carbonylamino)propanoic acid?
The IUPAC name of (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyrazine-2-carbonylamino)propanoic acid (CID 146266894) is (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyrazine-2-carbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyrazine-2-carbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyrazine-2-carbonylamino)propanoic acid is O=C(N[C@@H](Cc1ccc2c(c1)OCCO2)C(=O)O)c1cnccn1.
What is the InChIKey of (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyrazine-2-carbonylamino)propanoic acid?
The InChIKey is MOTYKXZXIBLMLE-NSHDSACASA-N. The full InChI is InChI=1S/C16H15N3O5/c20-15(12-9-17-3-4-18-12)19-11(16(21)22)7-10-1-2-13-14(8-10)24-6-5-23-13/h1-4,8-9,11H,5-7H2,(H,19,20)(H,21,22)/t11-/m0/s1.
What are the key properties of (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyrazine-2-carbonylamino)propanoic acid?
(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyrazine-2-carbonylamino)propanoic acid has a molecular weight of 329.31 g/mol, XLogP of 0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyrazine-2-carbonylamino)propanoic acid is sourced from PubChem (CID 146266894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).