methyl (2S)-2-acetamido-3-[1-(2-hydroxyphenyl)imidazol-4-yl]propanoate

C15H17N3O4 — CID 101161769

IUPACmethyl (2S)-2-acetamido-3-[1-(2-hydroxyphenyl)imidazol-4-yl]propanoate
SMILESCOC(=O)[C@H](Cc1cn(-c2ccccc2O)cn1)NC(C)=O
InChIInChI=1S/C15H17N3O4/c1-10(19)17-12(15(21)22-2)7-11-8-18(9-16-11)13-5-3-4-6-14(13)20/h3-6,8-9,12,20H,7H2,1-2H3,(H,17,19)/t12-/m0/s1
InChIKeyCCPIUAYVQOKGQB-LBPRGKRZSA-N
MW303.32 g/mol
LogP0.80
Rot. Bonds5

About methyl (2S)-2-acetamido-3-[1-(2-hydroxyphenyl)imidazol-4-yl]propanoate

methyl (2S)-2-acetamido-3-[1-(2-hydroxyphenyl)imidazol-4-yl]propanoate (PubChem CID 101161769) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is methyl (2S)-2-acetamido-3-[1-(2-hydroxyphenyl)imidazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-acetamido-3-[1-(2-hydroxyphenyl)imidazol-4-yl]propanoate
PubChem CID101161769
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Namemethyl (2S)-2-acetamido-3-[1-(2-hydroxyphenyl)imidazol-4-yl]propanoate
SMILESCOC(=O)[C@H](Cc1cn(-c2ccccc2O)cn1)NC(C)=O
InChIInChI=1S/C15H17N3O4/c1-10(19)17-12(15(21)22-2)7-11-8-18(9-16-11)13-5-3-4-6-14(13)20/h3-6,8-9,12,20H,7H2,1-2H3,(H,17,19)/t12-/m0/s1
InChIKeyCCPIUAYVQOKGQB-LBPRGKRZSA-N
XLogP0.80
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S)-3-[1-(2-methylphenyl)imidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 132518239
methyl (2S)-2-[bis(pyridin-2-ylmethyl)amino]-3-[1-(2-hydroxyphenyl)imidazol-4-yl]propanoate
CID 102149725
methyl (2S)-2-acetamido-3-(1,2-diphenylimidazol-4-yl)propanoate
CID 132502209
benzyl (2S)-2-acetamido-3-(1-benzylimidazol-4-yl)propanoate
CID 54045687
methane;methyl (2S)-2-amino-3-(1-phenylimidazol-4-yl)propanoate
CID 160550558
trimethylsilyl 2-acetamido-3-(1-trimethylsilylimidazol-4-yl)propanoate
CID 530214
methyl (2S)-2-(benzylamino)-3-[1-(3,4-dioxonaphthalen-1-yl)imidazol-4-yl]propanoate
CID 101086519
methyl 2-acetamido-3-(10-bromoanthracen-9-yl)propanoate
CID 46237898
(2R)-2-acetamido-3-(1-tritylimidazol-4-yl)propanoic acid
CID 98008916
methyl (2S)-3-(1-benzylimidazol-4-yl)-2-(ethylamino)propanoate
CID 70857209
ethane;methyl 2-acetamido-3-phenylpropanoate;N-methylmethanamine
CID 91439308
methyl (2S)-2-acetamido-3-[1-(2-methylbut-3-en-2-yl)indol-3-yl]propanoate
CID 169492050

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-acetamido-3-[1-(2-hydroxyphenyl)imidazol-4-yl]propanoate?
The IUPAC name of methyl (2S)-2-acetamido-3-[1-(2-hydroxyphenyl)imidazol-4-yl]propanoate (CID 101161769) is methyl (2S)-2-acetamido-3-[1-(2-hydroxyphenyl)imidazol-4-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-acetamido-3-[1-(2-hydroxyphenyl)imidazol-4-yl]propanoate?
The canonical SMILES for methyl (2S)-2-acetamido-3-[1-(2-hydroxyphenyl)imidazol-4-yl]propanoate is COC(=O)[C@H](Cc1cn(-c2ccccc2O)cn1)NC(C)=O.
What is the InChIKey of methyl (2S)-2-acetamido-3-[1-(2-hydroxyphenyl)imidazol-4-yl]propanoate?
The InChIKey is CCPIUAYVQOKGQB-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H17N3O4/c1-10(19)17-12(15(21)22-2)7-11-8-18(9-16-11)13-5-3-4-6-14(13)20/h3-6,8-9,12,20H,7H2,1-2H3,(H,17,19)/t12-/m0/s1.
What are the key properties of methyl (2S)-2-acetamido-3-[1-(2-hydroxyphenyl)imidazol-4-yl]propanoate?
methyl (2S)-2-acetamido-3-[1-(2-hydroxyphenyl)imidazol-4-yl]propanoate has a molecular weight of 303.32 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-acetamido-3-[1-(2-hydroxyphenyl)imidazol-4-yl]propanoate is sourced from PubChem (CID 101161769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).