methyl (2S)-2-[[2-[ethyl(methyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoate

C12H20N4O3 — CID 142231680

IUPACmethyl (2S)-2-[[2-[ethyl(methyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoate
SMILESCCN(C)CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)OC
InChIInChI=1S/C12H20N4O3/c1-4-16(2)7-11(17)15-10(12(18)19-3)5-9-6-13-8-14-9/h6,8,10H,4-5,7H2,1-3H3,(H,13,14)(H,15,17)/t10-/m0/s1
InChIKeyCKVIJPMUDFLLFJ-JTQLQIEISA-N
MW268.32 g/mol
LogP-0.44
Rot. Bonds7

About methyl (2S)-2-[[2-[ethyl(methyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoate

methyl (2S)-2-[[2-[ethyl(methyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoate (PubChem CID 142231680) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[ethyl(methyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[ethyl(methyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoate
PubChem CID142231680
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Namemethyl (2S)-2-[[2-[ethyl(methyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoate
SMILESCCN(C)CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)OC
InChIInChI=1S/C12H20N4O3/c1-4-16(2)7-11(17)15-10(12(18)19-3)5-9-6-13-8-14-9/h6,8,10H,4-5,7H2,1-3H3,(H,13,14)(H,15,17)/t10-/m0/s1
InChIKeyCKVIJPMUDFLLFJ-JTQLQIEISA-N
XLogP-0.44
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamic acid
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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[ethyl(methyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoate?
The IUPAC name of methyl (2S)-2-[[2-[ethyl(methyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoate (CID 142231680) is methyl (2S)-2-[[2-[ethyl(methyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[ethyl(methyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoate?
The canonical SMILES for methyl (2S)-2-[[2-[ethyl(methyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoate is CCN(C)CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[2-[ethyl(methyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoate?
The InChIKey is CKVIJPMUDFLLFJ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H20N4O3/c1-4-16(2)7-11(17)15-10(12(18)19-3)5-9-6-13-8-14-9/h6,8,10H,4-5,7H2,1-3H3,(H,13,14)(H,15,17)/t10-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[ethyl(methyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoate?
methyl (2S)-2-[[2-[ethyl(methyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoate has a molecular weight of 268.32 g/mol, XLogP of -0.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[ethyl(methyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 142231680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).