methyl (2S)-4-methyl-2-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]oxypentanoate

C12H19N3O4 — CID 97324753

IUPACmethyl (2S)-4-methyl-2-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]oxypentanoate
SMILESCOC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)n1cncn1
InChIInChI=1S/C12H19N3O4/c1-8(2)5-10(12(17)18-4)19-11(16)9(3)15-7-13-6-14-15/h6-10H,5H2,1-4H3/t9-,10-/m0/s1
InChIKeyICLAKXVFXXHRLU-UWVGGRQHSA-N
MW269.30 g/mol
LogP0.97
Rot. Bonds6

About methyl (2S)-4-methyl-2-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]oxypentanoate

methyl (2S)-4-methyl-2-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]oxypentanoate (PubChem CID 97324753) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]oxypentanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methyl-2-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]oxypentanoate
PubChem CID97324753
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Namemethyl (2S)-4-methyl-2-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]oxypentanoate
SMILESCOC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)n1cncn1
InChIInChI=1S/C12H19N3O4/c1-8(2)5-10(12(17)18-4)19-11(16)9(3)15-7-13-6-14-15/h6-10H,5H2,1-4H3/t9-,10-/m0/s1
InChIKeyICLAKXVFXXHRLU-UWVGGRQHSA-N
XLogP0.97
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-methyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]pentanoate
CID 43423843
2-methylpropyl 2-(1,2,4-triazol-1-yl)propanoate
CID 2783857
N-(2-methylpropyl)-2-(1,2,4-triazol-1-yl)propanamide
CID 60729141
4-methyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]pentanoic acid
CID 43210967
N-(2-hydroxyethyl)-2-(1,2,4-triazol-1-yl)propanamide
CID 43417459
N-[(2R)-2-hydroxypropyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 83032149
(3S)-3-(1,2,4-triazol-1-yl)butan-2-one
CID 1486533
2-(1,2,4-triazol-1-yl)propanoic acid
CID 16785201
methyl 2-acetyloxy-4-methylpentanoate
CID 14875689
N-[(2R)-1-aminopropan-2-yl]-2-(1,2,4-triazol-1-yl)propanamide
CID 104873120
N-[2-(2-methoxyethylamino)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 82993648
ethyl 2-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoate
CID 54960602

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methyl-2-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]oxypentanoate?
The IUPAC name of methyl (2S)-4-methyl-2-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]oxypentanoate (CID 97324753) is methyl (2S)-4-methyl-2-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]oxypentanoate.
What is the SMILES notation for methyl (2S)-4-methyl-2-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]oxypentanoate?
The canonical SMILES for methyl (2S)-4-methyl-2-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]oxypentanoate is COC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)n1cncn1.
What is the InChIKey of methyl (2S)-4-methyl-2-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]oxypentanoate?
The InChIKey is ICLAKXVFXXHRLU-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-8(2)5-10(12(17)18-4)19-11(16)9(3)15-7-13-6-14-15/h6-10H,5H2,1-4H3/t9-,10-/m0/s1.
What are the key properties of methyl (2S)-4-methyl-2-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]oxypentanoate?
methyl (2S)-4-methyl-2-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]oxypentanoate has a molecular weight of 269.30 g/mol, XLogP of 0.97, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methyl-2-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]oxypentanoate is sourced from PubChem (CID 97324753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).