(2S)-3-(2-carbamoylimidazo[1,2-a]pyrazin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C15H19N5O5 — CID 146313821

IUPAC(2S)-3-(2-carbamoylimidazo[1,2-a]pyrazin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cn2cc(C(N)=O)nc2cn1)C(=O)O
InChIInChI=1S/C15H19N5O5/c1-15(2,3)25-14(24)19-9(13(22)23)4-8-6-20-7-10(12(16)21)18-11(20)5-17-8/h5-7,9H,4H2,1-3H3,(H2,16,21)(H,19,24)(H,22,23)/t9-/m0/s1
InChIKeyXKCHFKHHLVDGSD-VIFPVBQESA-N
MW349.35 g/mol
LogP0.35
Rot. Bonds5

About (2S)-3-(2-carbamoylimidazo[1,2-a]pyrazin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-(2-carbamoylimidazo[1,2-a]pyrazin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 146313821) has the molecular formula C15H19N5O5 and a molecular weight of 349.35 g/mol. Its IUPAC name is (2S)-3-(2-carbamoylimidazo[1,2-a]pyrazin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(2-carbamoylimidazo[1,2-a]pyrazin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID146313821
Molecular FormulaC15H19N5O5
Molecular Weight349.35 g/mol
Exact Mass349.14
IUPAC Name(2S)-3-(2-carbamoylimidazo[1,2-a]pyrazin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cn2cc(C(N)=O)nc2cn1)C(=O)O
InChIInChI=1S/C15H19N5O5/c1-15(2,3)25-14(24)19-9(13(22)23)4-8-6-20-7-10(12(16)21)18-11(20)5-17-8/h5-7,9H,4H2,1-3H3,(H2,16,21)(H,19,24)(H,22,23)/t9-/m0/s1
InChIKeyXKCHFKHHLVDGSD-VIFPVBQESA-N
XLogP0.35
TPSA148.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoic acid
CID 7019673
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propan-2-ylimidazol-4-yl)propanoic acid
CID 177474568
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)propanoic acid
CID 155905064
(2R)-3-(2-amino-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 162895473
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-4-yl)propanoic acid
CID 7020917
(2S)-3-[2-carbamoyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170607207
(2S)-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 6455010
(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7018763
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methyl-2-pyridinyl)propanoate
CID 118017216
(2S)-3-[4-(4-carbamoyl-1,3-oxazol-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 146313667
(2S)-3-(2-carbamoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2762267
3-[3-(aminomethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 22309163

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2-carbamoylimidazo[1,2-a]pyrazin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-3-(2-carbamoylimidazo[1,2-a]pyrazin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 146313821) is (2S)-3-(2-carbamoylimidazo[1,2-a]pyrazin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(2-carbamoylimidazo[1,2-a]pyrazin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-3-(2-carbamoylimidazo[1,2-a]pyrazin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@@H](Cc1cn2cc(C(N)=O)nc2cn1)C(=O)O.
What is the InChIKey of (2S)-3-(2-carbamoylimidazo[1,2-a]pyrazin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is XKCHFKHHLVDGSD-VIFPVBQESA-N. The full InChI is InChI=1S/C15H19N5O5/c1-15(2,3)25-14(24)19-9(13(22)23)4-8-6-20-7-10(12(16)21)18-11(20)5-17-8/h5-7,9H,4H2,1-3H3,(H2,16,21)(H,19,24)(H,22,23)/t9-/m0/s1.
What are the key properties of (2S)-3-(2-carbamoylimidazo[1,2-a]pyrazin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S)-3-(2-carbamoylimidazo[1,2-a]pyrazin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 349.35 g/mol, XLogP of 0.35, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2-carbamoylimidazo[1,2-a]pyrazin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 146313821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).