(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(pyrazine-2-carbonylamino)propanoic acid

C12H17N3O4 — CID 53362907

IUPAC(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(pyrazine-2-carbonylamino)propanoic acid
SMILESCC(C)(C)OC[C@H](NC(=O)c1cnccn1)C(=O)O
InChIInChI=1S/C12H17N3O4/c1-12(2,3)19-7-9(11(17)18)15-10(16)8-6-13-4-5-14-8/h4-6,9H,7H2,1-3H3,(H,15,16)(H,17,18)/t9-/m0/s1
InChIKeyROKPPZQTIJCCGF-VIFPVBQESA-N
MW267.28 g/mol
LogP0.47
Rot. Bonds5

About (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(pyrazine-2-carbonylamino)propanoic acid

(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(pyrazine-2-carbonylamino)propanoic acid (PubChem CID 53362907) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(pyrazine-2-carbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(pyrazine-2-carbonylamino)propanoic acid
PubChem CID53362907
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(pyrazine-2-carbonylamino)propanoic acid
SMILESCC(C)(C)OC[C@H](NC(=O)c1cnccn1)C(=O)O
InChIInChI=1S/C12H17N3O4/c1-12(2,3)19-7-9(11(17)18)15-10(16)8-6-13-4-5-14-8/h4-6,9H,7H2,1-3H3,(H,15,16)(H,17,18)/t9-/m0/s1
InChIKeyROKPPZQTIJCCGF-VIFPVBQESA-N
XLogP0.47
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R)-1-[[(2S,3R)-3-hydroxy-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid
CID 24800539
[(1R)-1-[[(2S)-3-hydroxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid
CID 53362597
[(1R)-1-[[(2S)-3-hydroxy-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid
CID 53362656
[(1R)-1-[[(2S)-3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid
CID 145982669
3-(Pyrazin-2-ylformamido)propanoic acid
CID 4182709
pyrazinoyl-Dha-Ser(tBu)-OMe
CID 44400798
Ethyl 2-(1-(pyrazine-2-carbonyl)azetidine-3-carboxamido)acetate
CID 71785659
N-(2-methoxyethyl)pyrazine-2-carboxamide
CID 336225
Diethyl 2-(pyrazine-2-carbonylamino)butanedioate
CID 470927
N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]pyrazine-2-carboxamide
CID 43020109
N-[3-[2-methoxyethyl(methyl)amino]propyl]pyrazine-2-carboxamide
CID 47029887
N-[(3-ethoxy-1-hydroxycyclobutyl)methyl]pyrazine-2-carboxamide
CID 119049742

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(pyrazine-2-carbonylamino)propanoic acid?
The IUPAC name of (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(pyrazine-2-carbonylamino)propanoic acid (CID 53362907) is (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(pyrazine-2-carbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(pyrazine-2-carbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(pyrazine-2-carbonylamino)propanoic acid is CC(C)(C)OC[C@H](NC(=O)c1cnccn1)C(=O)O.
What is the InChIKey of (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(pyrazine-2-carbonylamino)propanoic acid?
The InChIKey is ROKPPZQTIJCCGF-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17N3O4/c1-12(2,3)19-7-9(11(17)18)15-10(16)8-6-13-4-5-14-8/h4-6,9H,7H2,1-3H3,(H,15,16)(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(pyrazine-2-carbonylamino)propanoic acid?
(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(pyrazine-2-carbonylamino)propanoic acid has a molecular weight of 267.28 g/mol, XLogP of 0.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(pyrazine-2-carbonylamino)propanoic acid is sourced from PubChem (CID 53362907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).