ethyl 2-formamido-3-hydroxy-3-(3-propan-2-ylimidazol-4-yl)propanoate

C12H19N3O4 — CID 66205117

IUPACethyl 2-formamido-3-hydroxy-3-(3-propan-2-ylimidazol-4-yl)propanoate
SMILESCCOC(=O)C(NC=O)C(O)c1cncn1C(C)C
InChIInChI=1S/C12H19N3O4/c1-4-19-12(18)10(14-7-16)11(17)9-5-13-6-15(9)8(2)3/h5-8,10-11,17H,4H2,1-3H3,(H,14,16)
InChIKeySBALBUXZJOJIRE-UHFFFAOYSA-N
MW269.30 g/mol
LogP0.18
Rot. Bonds7

About ethyl 2-formamido-3-hydroxy-3-(3-propan-2-ylimidazol-4-yl)propanoate

ethyl 2-formamido-3-hydroxy-3-(3-propan-2-ylimidazol-4-yl)propanoate (PubChem CID 66205117) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is ethyl 2-formamido-3-hydroxy-3-(3-propan-2-ylimidazol-4-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-formamido-3-hydroxy-3-(3-propan-2-ylimidazol-4-yl)propanoate
PubChem CID66205117
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Nameethyl 2-formamido-3-hydroxy-3-(3-propan-2-ylimidazol-4-yl)propanoate
SMILESCCOC(=O)C(NC=O)C(O)c1cncn1C(C)C
InChIInChI=1S/C12H19N3O4/c1-4-19-12(18)10(14-7-16)11(17)9-5-13-6-15(9)8(2)3/h5-8,10-11,17H,4H2,1-3H3,(H,14,16)
InChIKeySBALBUXZJOJIRE-UHFFFAOYSA-N
XLogP0.18
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(3-cyclopropylimidazol-4-yl)-2-formamido-3-hydroxypropanoate
CID 66205925
methyl 2-(ethylamino)-2-(3-propan-2-ylimidazol-4-yl)acetate
CID 66162019
ethyl 2-(cyclopropylmethylamino)-2-(3-propan-2-ylimidazol-4-yl)acetate
CID 66163023
4-hydroxy-3-methyl-4-(3-propan-2-ylimidazol-4-yl)butanoic acid
CID 66130714
ethyl 2-[(3-propan-2-ylimidazol-4-yl)methylamino]acetate
CID 66132120
ethyl 3-(2,4-dimethylphenyl)-2-formamido-3-hydroxypropanoate
CID 66206133
ethyl 2-formamido-3-hydroxy-3-pyridin-2-ylpropanoate
CID 66207149
2-(3-propan-2-ylimidazol-4-yl)-2-(propylamino)acetamide
CID 66163621
ethyl 3-(4-tert-butylphenyl)-2-formamido-3-hydroxypropanoate
CID 66206737
2-[formyl(propyl)amino]-2-(3-propan-2-ylimidazol-4-yl)acetic acid
CID 66162024
1-(3-propan-2-ylimidazol-4-yl)-2-propoxyethanol
CID 79566864
ethyl 2-[(3-ethylimidazol-4-yl)-hydroxymethyl]-3-methylbutanoate
CID 66134341

Frequently Asked Questions

What is the IUPAC name of ethyl 2-formamido-3-hydroxy-3-(3-propan-2-ylimidazol-4-yl)propanoate?
The IUPAC name of ethyl 2-formamido-3-hydroxy-3-(3-propan-2-ylimidazol-4-yl)propanoate (CID 66205117) is ethyl 2-formamido-3-hydroxy-3-(3-propan-2-ylimidazol-4-yl)propanoate.
What is the SMILES notation for ethyl 2-formamido-3-hydroxy-3-(3-propan-2-ylimidazol-4-yl)propanoate?
The canonical SMILES for ethyl 2-formamido-3-hydroxy-3-(3-propan-2-ylimidazol-4-yl)propanoate is CCOC(=O)C(NC=O)C(O)c1cncn1C(C)C.
What is the InChIKey of ethyl 2-formamido-3-hydroxy-3-(3-propan-2-ylimidazol-4-yl)propanoate?
The InChIKey is SBALBUXZJOJIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-4-19-12(18)10(14-7-16)11(17)9-5-13-6-15(9)8(2)3/h5-8,10-11,17H,4H2,1-3H3,(H,14,16).
What are the key properties of ethyl 2-formamido-3-hydroxy-3-(3-propan-2-ylimidazol-4-yl)propanoate?
ethyl 2-formamido-3-hydroxy-3-(3-propan-2-ylimidazol-4-yl)propanoate has a molecular weight of 269.30 g/mol, XLogP of 0.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-formamido-3-hydroxy-3-(3-propan-2-ylimidazol-4-yl)propanoate is sourced from PubChem (CID 66205117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).