methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-pyrazin-2-ylphenyl)propanoate

C19H23N3O4 — CID 18660602

IUPACmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-pyrazin-2-ylphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2cnccn2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H23N3O4/c1-19(2,3)26-18(24)22-15(17(23)25-4)11-13-5-7-14(8-6-13)16-12-20-9-10-21-16/h5-10,12,15H,11H2,1-4H3,(H,22,24)/t15-/m0/s1
InChIKeyYCMWMAYJWYTLBX-HNNXBMFYSA-N
MW357.41 g/mol
LogP2.75
Rot. Bonds5

About methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-pyrazin-2-ylphenyl)propanoate

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-pyrazin-2-ylphenyl)propanoate (PubChem CID 18660602) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-pyrazin-2-ylphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-pyrazin-2-ylphenyl)propanoate
PubChem CID18660602
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Namemethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-pyrazin-2-ylphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2cnccn2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H23N3O4/c1-19(2,3)26-18(24)22-15(17(23)25-4)11-13-5-7-14(8-6-13)16-12-20-9-10-21-16/h5-10,12,15H,11H2,1-4H3,(H,22,24)/t15-/m0/s1
InChIKeyYCMWMAYJWYTLBX-HNNXBMFYSA-N
XLogP2.75
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2R)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135055605
methyl (2R)-3-(4-acetylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 97359092
methyl 3-(4-acetylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11438624
methyl 3-(4-ethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 74956667
tert-butyl N-[1-amino-1-oxo-3-(4-pyridin-2-ylphenyl)propan-2-yl]carbamate
CID 67775660
methane;methyl 3-[4-(hydroxymethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 160811097
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrimidin-5-ylpropanoate
CID 118368540
methyl 3-(4-carbamoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70640475
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4-phenoxyphenoxy)phenyl]propanoate
CID 86618207
methyl (2S)-3-(4-benzylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146163358
methyl 3-[4-(2,3-dioxobutyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 123519717
methyl (2S)-3-(2-methoxypyrimidin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 163921258

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-pyrazin-2-ylphenyl)propanoate?
The IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-pyrazin-2-ylphenyl)propanoate (CID 18660602) is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-pyrazin-2-ylphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-pyrazin-2-ylphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-pyrazin-2-ylphenyl)propanoate is COC(=O)[C@H](Cc1ccc(-c2cnccn2)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-pyrazin-2-ylphenyl)propanoate?
The InChIKey is YCMWMAYJWYTLBX-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-19(2,3)26-18(24)22-15(17(23)25-4)11-13-5-7-14(8-6-13)16-12-20-9-10-21-16/h5-10,12,15H,11H2,1-4H3,(H,22,24)/t15-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-pyrazin-2-ylphenyl)propanoate?
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-pyrazin-2-ylphenyl)propanoate has a molecular weight of 357.41 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-pyrazin-2-ylphenyl)propanoate is sourced from PubChem (CID 18660602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).