4-methyl-6-[[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]amino]hexanoic acid

C13H21N3O4 — CID 65287457

IUPAC4-methyl-6-[[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]amino]hexanoic acid
SMILESCc1cc(NC(=O)CNCCC(C)CCC(=O)O)no1
InChIInChI=1S/C13H21N3O4/c1-9(3-4-13(18)19)5-6-14-8-12(17)15-11-7-10(2)20-16-11/h7,9,14H,3-6,8H2,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyXIEWMIGFDUBOEE-UHFFFAOYSA-N
MW283.33 g/mol
LogP1.40
Rot. Bonds9

About 4-methyl-6-[[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]amino]hexanoic acid

4-methyl-6-[[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]amino]hexanoic acid (PubChem CID 65287457) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is 4-methyl-6-[[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]amino]hexanoic acid.

Molecular Properties

Compound Name4-methyl-6-[[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]amino]hexanoic acid
PubChem CID65287457
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Name4-methyl-6-[[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]amino]hexanoic acid
SMILESCc1cc(NC(=O)CNCCC(C)CCC(=O)O)no1
InChIInChI=1S/C13H21N3O4/c1-9(3-4-13(18)19)5-6-14-8-12(17)15-11-7-10(2)20-16-11/h7,9,14H,3-6,8H2,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyXIEWMIGFDUBOEE-UHFFFAOYSA-N
XLogP1.40
TPSA104.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]amino]hexanoic acid?
The IUPAC name of 4-methyl-6-[[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]amino]hexanoic acid (CID 65287457) is 4-methyl-6-[[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]amino]hexanoic acid.
What is the SMILES notation for 4-methyl-6-[[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]amino]hexanoic acid?
The canonical SMILES for 4-methyl-6-[[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]amino]hexanoic acid is Cc1cc(NC(=O)CNCCC(C)CCC(=O)O)no1.
What is the InChIKey of 4-methyl-6-[[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]amino]hexanoic acid?
The InChIKey is XIEWMIGFDUBOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-9(3-4-13(18)19)5-6-14-8-12(17)15-11-7-10(2)20-16-11/h7,9,14H,3-6,8H2,1-2H3,(H,18,19)(H,15,16,17).
What are the key properties of 4-methyl-6-[[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]amino]hexanoic acid?
4-methyl-6-[[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]amino]hexanoic acid has a molecular weight of 283.33 g/mol, XLogP of 1.40, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]amino]hexanoic acid is sourced from PubChem (CID 65287457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).