methyl (2S)-3-(2-tert-butyl-3-methylimidazol-4-yl)-2-(methoxycarbonylamino)propanoate

C14H23N3O4 — CID 101108513

IUPACmethyl (2S)-3-(2-tert-butyl-3-methylimidazol-4-yl)-2-(methoxycarbonylamino)propanoate
SMILESCOC(=O)N[C@@H](Cc1cnc(C(C)(C)C)n1C)C(=O)OC
InChIInChI=1S/C14H23N3O4/c1-14(2,3)12-15-8-9(17(12)4)7-10(11(18)20-5)16-13(19)21-6/h8,10H,7H2,1-6H3,(H,16,19)/t10-/m0/s1
InChIKeyYTDUBGDANXIKKH-JTQLQIEISA-N
MW297.36 g/mol
LogP1.16
Rot. Bonds4

About methyl (2S)-3-(2-tert-butyl-3-methylimidazol-4-yl)-2-(methoxycarbonylamino)propanoate

methyl (2S)-3-(2-tert-butyl-3-methylimidazol-4-yl)-2-(methoxycarbonylamino)propanoate (PubChem CID 101108513) has the molecular formula C14H23N3O4 and a molecular weight of 297.36 g/mol. Its IUPAC name is methyl (2S)-3-(2-tert-butyl-3-methylimidazol-4-yl)-2-(methoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(2-tert-butyl-3-methylimidazol-4-yl)-2-(methoxycarbonylamino)propanoate
PubChem CID101108513
Molecular FormulaC14H23N3O4
Molecular Weight297.36 g/mol
Exact Mass297.17
IUPAC Namemethyl (2S)-3-(2-tert-butyl-3-methylimidazol-4-yl)-2-(methoxycarbonylamino)propanoate
SMILESCOC(=O)N[C@@H](Cc1cnc(C(C)(C)C)n1C)C(=O)OC
InChIInChI=1S/C14H23N3O4/c1-14(2,3)12-15-8-9(17(12)4)7-10(11(18)20-5)16-13(19)21-6/h8,10H,7H2,1-6H3,(H,16,19)/t10-/m0/s1
InChIKeyYTDUBGDANXIKKH-JTQLQIEISA-N
XLogP1.16
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S)-3-(2-methoxypyrimidin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 163921258
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrimidin-5-ylpropanoate
CID 118368540
methyl (2S)-2-[(3,5-ditert-butylbenzenecarbothioyl)amino]-3-(3-methylimidazol-4-yl)propanoate
CID 25137520
methyl (2S)-2-(methoxycarbonylamino)-3-pyridin-4-ylpropanoate
CID 169081526
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methyl-2-pyridinyl)propanoate
CID 118017216
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(trihydroxymethyl)pyrazol-4-yl]propanoate
CID 178139552
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-pyrazin-2-ylphenyl)propanoate
CID 18660602
methyl (2S)-3-(5-bromo-3-fluoro-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 166544611
[6-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3-pyridinyl]boronic acid
CID 123302805
tert-butyl 4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-sulfanylidene-1H-imidazole-3-carboxylate
CID 10476170
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-4-yl)propanoate;hydrochloride
CID 156702107
methyl (2S)-2-[(3,5-ditert-butyl-2-hydroxybenzenecarbothioyl)amino]-3-(3-methylimidazol-4-yl)propanoate
CID 135869190

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(2-tert-butyl-3-methylimidazol-4-yl)-2-(methoxycarbonylamino)propanoate?
The IUPAC name of methyl (2S)-3-(2-tert-butyl-3-methylimidazol-4-yl)-2-(methoxycarbonylamino)propanoate (CID 101108513) is methyl (2S)-3-(2-tert-butyl-3-methylimidazol-4-yl)-2-(methoxycarbonylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-(2-tert-butyl-3-methylimidazol-4-yl)-2-(methoxycarbonylamino)propanoate?
The canonical SMILES for methyl (2S)-3-(2-tert-butyl-3-methylimidazol-4-yl)-2-(methoxycarbonylamino)propanoate is COC(=O)N[C@@H](Cc1cnc(C(C)(C)C)n1C)C(=O)OC.
What is the InChIKey of methyl (2S)-3-(2-tert-butyl-3-methylimidazol-4-yl)-2-(methoxycarbonylamino)propanoate?
The InChIKey is YTDUBGDANXIKKH-JTQLQIEISA-N. The full InChI is InChI=1S/C14H23N3O4/c1-14(2,3)12-15-8-9(17(12)4)7-10(11(18)20-5)16-13(19)21-6/h8,10H,7H2,1-6H3,(H,16,19)/t10-/m0/s1.
What are the key properties of methyl (2S)-3-(2-tert-butyl-3-methylimidazol-4-yl)-2-(methoxycarbonylamino)propanoate?
methyl (2S)-3-(2-tert-butyl-3-methylimidazol-4-yl)-2-(methoxycarbonylamino)propanoate has a molecular weight of 297.36 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(2-tert-butyl-3-methylimidazol-4-yl)-2-(methoxycarbonylamino)propanoate is sourced from PubChem (CID 101108513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).