(2S)-2-[[1-(2-ethoxyphenyl)triazol-4-yl]methylcarbamoylamino]-N-hydroxy-4-methylpentanamide

C18H26N6O4 — CID 155558315

IUPAC(2S)-2-[[1-(2-ethoxyphenyl)triazol-4-yl]methylcarbamoylamino]-N-hydroxy-4-methylpentanamide
SMILESCCOc1ccccc1-n1cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn1
InChIInChI=1S/C18H26N6O4/c1-4-28-16-8-6-5-7-15(16)24-11-13(21-23-24)10-19-18(26)20-14(9-12(2)3)17(25)22-27/h5-8,11-12,14,27H,4,9-10H2,1-3H3,(H,22,25)(H2,19,20,26)/t14-/m0/s1
InChIKeyDXYMLTBDAIOXLA-AWEZNQCLSA-N
MW390.44 g/mol
LogP1.39
Rot. Bonds9

About (2S)-2-[[1-(2-ethoxyphenyl)triazol-4-yl]methylcarbamoylamino]-N-hydroxy-4-methylpentanamide

(2S)-2-[[1-(2-ethoxyphenyl)triazol-4-yl]methylcarbamoylamino]-N-hydroxy-4-methylpentanamide (PubChem CID 155558315) has the molecular formula C18H26N6O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is (2S)-2-[[1-(2-ethoxyphenyl)triazol-4-yl]methylcarbamoylamino]-N-hydroxy-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[1-(2-ethoxyphenyl)triazol-4-yl]methylcarbamoylamino]-N-hydroxy-4-methylpentanamide
PubChem CID155558315
Molecular FormulaC18H26N6O4
Molecular Weight390.44 g/mol
Exact Mass390.20
IUPAC Name(2S)-2-[[1-(2-ethoxyphenyl)triazol-4-yl]methylcarbamoylamino]-N-hydroxy-4-methylpentanamide
SMILESCCOc1ccccc1-n1cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn1
InChIInChI=1S/C18H26N6O4/c1-4-28-16-8-6-5-7-15(16)24-11-13(21-23-24)10-19-18(26)20-14(9-12(2)3)17(25)22-27/h5-8,11-12,14,27H,4,9-10H2,1-3H3,(H,22,25)(H2,19,20,26)/t14-/m0/s1
InChIKeyDXYMLTBDAIOXLA-AWEZNQCLSA-N
XLogP1.39
TPSA130.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 51.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(2-ethoxyphenyl)triazol-4-yl]methylcarbamoylamino]-N-hydroxy-4-methylpentanamide?
The IUPAC name of (2S)-2-[[1-(2-ethoxyphenyl)triazol-4-yl]methylcarbamoylamino]-N-hydroxy-4-methylpentanamide (CID 155558315) is (2S)-2-[[1-(2-ethoxyphenyl)triazol-4-yl]methylcarbamoylamino]-N-hydroxy-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[[1-(2-ethoxyphenyl)triazol-4-yl]methylcarbamoylamino]-N-hydroxy-4-methylpentanamide?
The canonical SMILES for (2S)-2-[[1-(2-ethoxyphenyl)triazol-4-yl]methylcarbamoylamino]-N-hydroxy-4-methylpentanamide is CCOc1ccccc1-n1cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn1.
What is the InChIKey of (2S)-2-[[1-(2-ethoxyphenyl)triazol-4-yl]methylcarbamoylamino]-N-hydroxy-4-methylpentanamide?
The InChIKey is DXYMLTBDAIOXLA-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H26N6O4/c1-4-28-16-8-6-5-7-15(16)24-11-13(21-23-24)10-19-18(26)20-14(9-12(2)3)17(25)22-27/h5-8,11-12,14,27H,4,9-10H2,1-3H3,(H,22,25)(H2,19,20,26)/t14-/m0/s1.
What are the key properties of (2S)-2-[[1-(2-ethoxyphenyl)triazol-4-yl]methylcarbamoylamino]-N-hydroxy-4-methylpentanamide?
(2S)-2-[[1-(2-ethoxyphenyl)triazol-4-yl]methylcarbamoylamino]-N-hydroxy-4-methylpentanamide has a molecular weight of 390.44 g/mol, XLogP of 1.39, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(2-ethoxyphenyl)triazol-4-yl]methylcarbamoylamino]-N-hydroxy-4-methylpentanamide is sourced from PubChem (CID 155558315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).