4-[4-[[[3-[(4-tert-butyl-1,2-oxazol-3-yl)methylamino]-3-oxopropanoyl]amino]methyl]triazol-1-yl]butanoic acid

C18H26N6O5 — CID 167870047

IUPAC4-[4-[[[3-[(4-tert-butyl-1,2-oxazol-3-yl)methylamino]-3-oxopropanoyl]amino]methyl]triazol-1-yl]butanoic acid
SMILESCC(C)(C)c1conc1CNC(=O)CC(=O)NCc1cn(CCCC(=O)O)nn1
InChIInChI=1S/C18H26N6O5/c1-18(2,3)13-11-29-22-14(13)9-20-16(26)7-15(25)19-8-12-10-24(23-21-12)6-4-5-17(27)28/h10-11H,4-9H2,1-3H3,(H,19,25)(H,20,26)(H,27,28)
InChIKeyMECVDZDUBIPKJX-UHFFFAOYSA-N
MW406.44 g/mol
LogP0.75
Rot. Bonds10

About 4-[4-[[[3-[(4-tert-butyl-1,2-oxazol-3-yl)methylamino]-3-oxopropanoyl]amino]methyl]triazol-1-yl]butanoic acid

4-[4-[[[3-[(4-tert-butyl-1,2-oxazol-3-yl)methylamino]-3-oxopropanoyl]amino]methyl]triazol-1-yl]butanoic acid (PubChem CID 167870047) has the molecular formula C18H26N6O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is 4-[4-[[[3-[(4-tert-butyl-1,2-oxazol-3-yl)methylamino]-3-oxopropanoyl]amino]methyl]triazol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-[[[3-[(4-tert-butyl-1,2-oxazol-3-yl)methylamino]-3-oxopropanoyl]amino]methyl]triazol-1-yl]butanoic acid
PubChem CID167870047
Molecular FormulaC18H26N6O5
Molecular Weight406.44 g/mol
Exact Mass406.20
IUPAC Name4-[4-[[[3-[(4-tert-butyl-1,2-oxazol-3-yl)methylamino]-3-oxopropanoyl]amino]methyl]triazol-1-yl]butanoic acid
SMILESCC(C)(C)c1conc1CNC(=O)CC(=O)NCc1cn(CCCC(=O)O)nn1
InChIInChI=1S/C18H26N6O5/c1-18(2,3)13-11-29-22-14(13)9-20-16(26)7-15(25)19-8-12-10-24(23-21-12)6-4-5-17(27)28/h10-11H,4-9H2,1-3H3,(H,19,25)(H,20,26)(H,27,28)
InChIKeyMECVDZDUBIPKJX-UHFFFAOYSA-N
XLogP0.75
TPSA152.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[[3-[(4-tert-butyl-1,2-oxazol-3-yl)methylamino]-3-oxopropanoyl]amino]methyl]triazol-1-yl]butanoic acid?
The IUPAC name of 4-[4-[[[3-[(4-tert-butyl-1,2-oxazol-3-yl)methylamino]-3-oxopropanoyl]amino]methyl]triazol-1-yl]butanoic acid (CID 167870047) is 4-[4-[[[3-[(4-tert-butyl-1,2-oxazol-3-yl)methylamino]-3-oxopropanoyl]amino]methyl]triazol-1-yl]butanoic acid.
What is the SMILES notation for 4-[4-[[[3-[(4-tert-butyl-1,2-oxazol-3-yl)methylamino]-3-oxopropanoyl]amino]methyl]triazol-1-yl]butanoic acid?
The canonical SMILES for 4-[4-[[[3-[(4-tert-butyl-1,2-oxazol-3-yl)methylamino]-3-oxopropanoyl]amino]methyl]triazol-1-yl]butanoic acid is CC(C)(C)c1conc1CNC(=O)CC(=O)NCc1cn(CCCC(=O)O)nn1.
What is the InChIKey of 4-[4-[[[3-[(4-tert-butyl-1,2-oxazol-3-yl)methylamino]-3-oxopropanoyl]amino]methyl]triazol-1-yl]butanoic acid?
The InChIKey is MECVDZDUBIPKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O5/c1-18(2,3)13-11-29-22-14(13)9-20-16(26)7-15(25)19-8-12-10-24(23-21-12)6-4-5-17(27)28/h10-11H,4-9H2,1-3H3,(H,19,25)(H,20,26)(H,27,28).
What are the key properties of 4-[4-[[[3-[(4-tert-butyl-1,2-oxazol-3-yl)methylamino]-3-oxopropanoyl]amino]methyl]triazol-1-yl]butanoic acid?
4-[4-[[[3-[(4-tert-butyl-1,2-oxazol-3-yl)methylamino]-3-oxopropanoyl]amino]methyl]triazol-1-yl]butanoic acid has a molecular weight of 406.44 g/mol, XLogP of 0.75, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[[3-[(4-tert-butyl-1,2-oxazol-3-yl)methylamino]-3-oxopropanoyl]amino]methyl]triazol-1-yl]butanoic acid is sourced from PubChem (CID 167870047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).