3-[[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid

C18H22N4O4 — CID 125153935

IUPAC3-[[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
SMILESCc1cc(-n2cncn2)ccc1C(=O)N(CCC(=O)O)C[C@@H]1CCCO1
InChIInChI=1S/C18H22N4O4/c1-13-9-14(22-12-19-11-20-22)4-5-16(13)18(25)21(7-6-17(23)24)10-15-3-2-8-26-15/h4-5,9,11-12,15H,2-3,6-8,10H2,1H3,(H,23,24)/t15-/m0/s1
InChIKeyXLINSRRFIQLDSO-HNNXBMFYSA-N
MW358.40 g/mol
LogP1.67
Rot. Bonds7

About 3-[[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid

3-[[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid (PubChem CID 125153935) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is 3-[[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
PubChem CID125153935
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Name3-[[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
SMILESCc1cc(-n2cncn2)ccc1C(=O)N(CCC(=O)O)C[C@@H]1CCCO1
InChIInChI=1S/C18H22N4O4/c1-13-9-14(22-12-19-11-20-22)4-5-16(13)18(25)21(7-6-17(23)24)10-15-3-2-8-26-15/h4-5,9,11-12,15H,2-3,6-8,10H2,1H3,(H,23,24)/t15-/m0/s1
InChIKeyXLINSRRFIQLDSO-HNNXBMFYSA-N
XLogP1.67
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid?
The IUPAC name of 3-[[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid (CID 125153935) is 3-[[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid is Cc1cc(-n2cncn2)ccc1C(=O)N(CCC(=O)O)C[C@@H]1CCCO1.
What is the InChIKey of 3-[[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid?
The InChIKey is XLINSRRFIQLDSO-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-13-9-14(22-12-19-11-20-22)4-5-16(13)18(25)21(7-6-17(23)24)10-15-3-2-8-26-15/h4-5,9,11-12,15H,2-3,6-8,10H2,1H3,(H,23,24)/t15-/m0/s1.
What are the key properties of 3-[[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid?
3-[[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid has a molecular weight of 358.40 g/mol, XLogP of 1.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid is sourced from PubChem (CID 125153935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).