methyl 3-methyl-2-[3-(triazol-1-yl)propanoylamino]butanoate

C11H18N4O3 — CID 43423188

IUPACmethyl 3-methyl-2-[3-(triazol-1-yl)propanoylamino]butanoate
SMILESCOC(=O)C(NC(=O)CCn1ccnn1)C(C)C
InChIInChI=1S/C11H18N4O3/c1-8(2)10(11(17)18-3)13-9(16)4-6-15-7-5-12-14-15/h5,7-8,10H,4,6H2,1-3H3,(H,13,16)
InChIKeyCRDXEZNXCOUBBX-UHFFFAOYSA-N
MW254.29 g/mol
LogP-0.02
Rot. Bonds6

About methyl 3-methyl-2-[3-(triazol-1-yl)propanoylamino]butanoate

methyl 3-methyl-2-[3-(triazol-1-yl)propanoylamino]butanoate (PubChem CID 43423188) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is methyl 3-methyl-2-[3-(triazol-1-yl)propanoylamino]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[3-(triazol-1-yl)propanoylamino]butanoate
PubChem CID43423188
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Namemethyl 3-methyl-2-[3-(triazol-1-yl)propanoylamino]butanoate
SMILESCOC(=O)C(NC(=O)CCn1ccnn1)C(C)C
InChIInChI=1S/C11H18N4O3/c1-8(2)10(11(17)18-3)13-9(16)4-6-15-7-5-12-14-15/h5,7-8,10H,4,6H2,1-3H3,(H,13,16)
InChIKeyCRDXEZNXCOUBBX-UHFFFAOYSA-N
XLogP-0.02
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-methyl-2-(3-pyrazol-1-ylpropanoylamino)butanoate
CID 43623190
2-[3-(triazol-1-yl)propanoylamino]propanoic acid
CID 43211063
N-but-3-yn-2-yl-3-(triazol-1-yl)propanamide
CID 114389728
N-[(2R)-1-hydroxybutan-2-yl]-3-(triazol-1-yl)propanamide
CID 103920188
(2R)-3-methyl-2-[[2-(triazol-1-yl)acetyl]amino]butanoic acid
CID 81453562
methyl (2S)-2-[[6-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoyl]amino]-3-methylbutanoate
CID 177496792
methyl 3-methyl-2-[[2-(tetrazol-1-yl)acetyl]amino]butanoate
CID 43422579
N-[2-methyl-3-(methylamino)propyl]-3-(triazol-1-yl)propanamide
CID 81479457
methyl (2S)-2-(3-bromopropanoylamino)-3-methylbutanoate
CID 25199247
N-(1-amino-2-methylpropan-2-yl)-3-(triazol-1-yl)propanamide
CID 63193740
3-methyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid
CID 43211036
2-[1-[3-(triazol-1-yl)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66380996

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[3-(triazol-1-yl)propanoylamino]butanoate?
The IUPAC name of methyl 3-methyl-2-[3-(triazol-1-yl)propanoylamino]butanoate (CID 43423188) is methyl 3-methyl-2-[3-(triazol-1-yl)propanoylamino]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[3-(triazol-1-yl)propanoylamino]butanoate?
The canonical SMILES for methyl 3-methyl-2-[3-(triazol-1-yl)propanoylamino]butanoate is COC(=O)C(NC(=O)CCn1ccnn1)C(C)C.
What is the InChIKey of methyl 3-methyl-2-[3-(triazol-1-yl)propanoylamino]butanoate?
The InChIKey is CRDXEZNXCOUBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-8(2)10(11(17)18-3)13-9(16)4-6-15-7-5-12-14-15/h5,7-8,10H,4,6H2,1-3H3,(H,13,16).
What are the key properties of methyl 3-methyl-2-[3-(triazol-1-yl)propanoylamino]butanoate?
methyl 3-methyl-2-[3-(triazol-1-yl)propanoylamino]butanoate has a molecular weight of 254.29 g/mol, XLogP of -0.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[3-(triazol-1-yl)propanoylamino]butanoate is sourced from PubChem (CID 43423188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).