methyl (2R)-2-[cyclobutyl-[3-(1,2,4-triazol-1-yl)propanoyl]amino]propanoate

C13H20N4O3 — CID 124841521

IUPACmethyl (2R)-2-[cyclobutyl-[3-(1,2,4-triazol-1-yl)propanoyl]amino]propanoate
SMILESCOC(=O)[C@@H](C)N(C(=O)CCn1cncn1)C1CCC1
InChIInChI=1S/C13H20N4O3/c1-10(13(19)20-2)17(11-4-3-5-11)12(18)6-7-16-9-14-8-15-16/h8-11H,3-7H2,1-2H3/t10-/m1/s1
InChIKeyAQRRGUKZTYTZPV-SNVBAGLBSA-N
MW280.33 g/mol
LogP0.61
Rot. Bonds6

About methyl (2R)-2-[cyclobutyl-[3-(1,2,4-triazol-1-yl)propanoyl]amino]propanoate

methyl (2R)-2-[cyclobutyl-[3-(1,2,4-triazol-1-yl)propanoyl]amino]propanoate (PubChem CID 124841521) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is methyl (2R)-2-[cyclobutyl-[3-(1,2,4-triazol-1-yl)propanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[cyclobutyl-[3-(1,2,4-triazol-1-yl)propanoyl]amino]propanoate
PubChem CID124841521
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Namemethyl (2R)-2-[cyclobutyl-[3-(1,2,4-triazol-1-yl)propanoyl]amino]propanoate
SMILESCOC(=O)[C@@H](C)N(C(=O)CCn1cncn1)C1CCC1
InChIInChI=1S/C13H20N4O3/c1-10(13(19)20-2)17(11-4-3-5-11)12(18)6-7-16-9-14-8-15-16/h8-11H,3-7H2,1-2H3/t10-/m1/s1
InChIKeyAQRRGUKZTYTZPV-SNVBAGLBSA-N
XLogP0.61
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[cyclobutyl-[3-(1,2,4-triazol-1-yl)propanoyl]amino]propanoate?
The IUPAC name of methyl (2R)-2-[cyclobutyl-[3-(1,2,4-triazol-1-yl)propanoyl]amino]propanoate (CID 124841521) is methyl (2R)-2-[cyclobutyl-[3-(1,2,4-triazol-1-yl)propanoyl]amino]propanoate.
What is the SMILES notation for methyl (2R)-2-[cyclobutyl-[3-(1,2,4-triazol-1-yl)propanoyl]amino]propanoate?
The canonical SMILES for methyl (2R)-2-[cyclobutyl-[3-(1,2,4-triazol-1-yl)propanoyl]amino]propanoate is COC(=O)[C@@H](C)N(C(=O)CCn1cncn1)C1CCC1.
What is the InChIKey of methyl (2R)-2-[cyclobutyl-[3-(1,2,4-triazol-1-yl)propanoyl]amino]propanoate?
The InChIKey is AQRRGUKZTYTZPV-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-10(13(19)20-2)17(11-4-3-5-11)12(18)6-7-16-9-14-8-15-16/h8-11H,3-7H2,1-2H3/t10-/m1/s1.
What are the key properties of methyl (2R)-2-[cyclobutyl-[3-(1,2,4-triazol-1-yl)propanoyl]amino]propanoate?
methyl (2R)-2-[cyclobutyl-[3-(1,2,4-triazol-1-yl)propanoyl]amino]propanoate has a molecular weight of 280.33 g/mol, XLogP of 0.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[cyclobutyl-[3-(1,2,4-triazol-1-yl)propanoyl]amino]propanoate is sourced from PubChem (CID 124841521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).