methyl 2-(ethoxycarbonylamino)-3-(1-methylimidazol-4-yl)propanoate

C11H17N3O4 — CID 54585577

IUPACmethyl 2-(ethoxycarbonylamino)-3-(1-methylimidazol-4-yl)propanoate
SMILESCCOC(=O)NC(Cc1cn(C)cn1)C(=O)OC
InChIInChI=1S/C11H17N3O4/c1-4-18-11(16)13-9(10(15)17-3)5-8-6-14(2)7-12-8/h6-7,9H,4-5H2,1-3H3,(H,13,16)
InChIKeyYWUXMLPRMREDKJ-UHFFFAOYSA-N
MW255.27 g/mol
LogP0.25
Rot. Bonds5

About methyl 2-(ethoxycarbonylamino)-3-(1-methylimidazol-4-yl)propanoate

methyl 2-(ethoxycarbonylamino)-3-(1-methylimidazol-4-yl)propanoate (PubChem CID 54585577) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is methyl 2-(ethoxycarbonylamino)-3-(1-methylimidazol-4-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-(ethoxycarbonylamino)-3-(1-methylimidazol-4-yl)propanoate
PubChem CID54585577
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Namemethyl 2-(ethoxycarbonylamino)-3-(1-methylimidazol-4-yl)propanoate
SMILESCCOC(=O)NC(Cc1cn(C)cn1)C(=O)OC
InChIInChI=1S/C11H17N3O4/c1-4-18-11(16)13-9(10(15)17-3)5-8-6-14(2)7-12-8/h6-7,9H,4-5H2,1-3H3,(H,13,16)
InChIKeyYWUXMLPRMREDKJ-UHFFFAOYSA-N
XLogP0.25
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Anserine
CID 112072
Polaprezinc
CID 9817450
3-Methyl-L-Histidine
CID 64969
1-Methyl-L-histidine
CID 92105
N-Acetyl-L-histidine
CID 75619
N-Acetyl-L-carnosine
CID 9903482
(2S)-2-[(3-azaniumylpropanoyl)amino]-3-(1H-imidazol-4-yl)propanoate
CID 6992100
N(tele)-methyl-L-histidine zwitterion
CID 7020397
Homocarnosine
CID 10243361
L-Histidine, methyl ester
CID 92893
Ala-His
CID 9837455
(2S)-2-[(3-ammoniopropanoyl)amino]-3-(1-methyl-1H-imidazol-5-yl)propanoate
CID 6992114

Frequently Asked Questions

What is the IUPAC name of methyl 2-(ethoxycarbonylamino)-3-(1-methylimidazol-4-yl)propanoate?
The IUPAC name of methyl 2-(ethoxycarbonylamino)-3-(1-methylimidazol-4-yl)propanoate (CID 54585577) is methyl 2-(ethoxycarbonylamino)-3-(1-methylimidazol-4-yl)propanoate.
What is the SMILES notation for methyl 2-(ethoxycarbonylamino)-3-(1-methylimidazol-4-yl)propanoate?
The canonical SMILES for methyl 2-(ethoxycarbonylamino)-3-(1-methylimidazol-4-yl)propanoate is CCOC(=O)NC(Cc1cn(C)cn1)C(=O)OC.
What is the InChIKey of methyl 2-(ethoxycarbonylamino)-3-(1-methylimidazol-4-yl)propanoate?
The InChIKey is YWUXMLPRMREDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4/c1-4-18-11(16)13-9(10(15)17-3)5-8-6-14(2)7-12-8/h6-7,9H,4-5H2,1-3H3,(H,13,16).
What are the key properties of methyl 2-(ethoxycarbonylamino)-3-(1-methylimidazol-4-yl)propanoate?
methyl 2-(ethoxycarbonylamino)-3-(1-methylimidazol-4-yl)propanoate has a molecular weight of 255.27 g/mol, XLogP of 0.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(ethoxycarbonylamino)-3-(1-methylimidazol-4-yl)propanoate is sourced from PubChem (CID 54585577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).