6-[(2-ethyl-1,3-benzoxazol-5-yl)amino]-6-oxohexanoic acid

C15H18N2O4 — CID 60933247

IUPAC6-[(2-ethyl-1,3-benzoxazol-5-yl)amino]-6-oxohexanoic acid
SMILESCCc1nc2cc(NC(=O)CCCCC(=O)O)ccc2o1
InChIInChI=1S/C15H18N2O4/c1-2-14-17-11-9-10(7-8-12(11)21-14)16-13(18)5-3-4-6-15(19)20/h7-9H,2-6H2,1H3,(H,16,18)(H,19,20)
InChIKeyILZDLDXSLKPMSE-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.97
Rot. Bonds7

About 6-[(2-ethyl-1,3-benzoxazol-5-yl)amino]-6-oxohexanoic acid

6-[(2-ethyl-1,3-benzoxazol-5-yl)amino]-6-oxohexanoic acid (PubChem CID 60933247) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 6-[(2-ethyl-1,3-benzoxazol-5-yl)amino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[(2-ethyl-1,3-benzoxazol-5-yl)amino]-6-oxohexanoic acid
PubChem CID60933247
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name6-[(2-ethyl-1,3-benzoxazol-5-yl)amino]-6-oxohexanoic acid
SMILESCCc1nc2cc(NC(=O)CCCCC(=O)O)ccc2o1
InChIInChI=1S/C15H18N2O4/c1-2-14-17-11-9-10(7-8-12(11)21-14)16-13(18)5-3-4-6-15(19)20/h7-9H,2-6H2,1H3,(H,16,18)(H,19,20)
InChIKeyILZDLDXSLKPMSE-UHFFFAOYSA-N
XLogP2.97
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-amino-N-(2-ethyl-1,3-benzoxazol-5-yl)hexanamide
CID 60945929
7-amino-N-(2-ethyl-1,3-benzoxazol-5-yl)heptanamide
CID 60946050
4-(2-ethoxyphenoxy)-N-(2-ethyl-1,3-benzoxazol-5-yl)butanamide
CID 60549765
4-amino-5-[(2-ethyl-1,3-benzoxazol-5-yl)amino]-5-oxopentanoic acid
CID 64888528
N-(2-benzyl-1,3-benzoxazol-5-yl)pentanamide
CID 17163174
2-(3,4-dichlorophenyl)-N-(2-ethyl-1,3-benzoxazol-5-yl)acetamide
CID 52717820
3-(ethylamino)-N-(2-ethyl-1,3-benzoxazol-5-yl)butanamide
CID 62837775
7-amino-N-[2-(methoxymethyl)-1,3-benzoxazol-5-yl]heptanamide;hydrochloride
CID 119815437
(2S)-2-amino-N-(2-ethyl-1,3-benzoxazol-5-yl)propanamide;hydrochloride
CID 119290751
4-amino-N-(2-ethyl-1,3-benzoxazol-5-yl)benzamide
CID 60945682
N-(2-anilino-1,3-benzoxazol-5-yl)pentanamide
CID 142744266
2-ethyl-N-methyl-1,3-benzoxazol-5-amine
CID 63090196

Frequently Asked Questions

What is the IUPAC name of 6-[(2-ethyl-1,3-benzoxazol-5-yl)amino]-6-oxohexanoic acid?
The IUPAC name of 6-[(2-ethyl-1,3-benzoxazol-5-yl)amino]-6-oxohexanoic acid (CID 60933247) is 6-[(2-ethyl-1,3-benzoxazol-5-yl)amino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[(2-ethyl-1,3-benzoxazol-5-yl)amino]-6-oxohexanoic acid?
The canonical SMILES for 6-[(2-ethyl-1,3-benzoxazol-5-yl)amino]-6-oxohexanoic acid is CCc1nc2cc(NC(=O)CCCCC(=O)O)ccc2o1.
What is the InChIKey of 6-[(2-ethyl-1,3-benzoxazol-5-yl)amino]-6-oxohexanoic acid?
The InChIKey is ILZDLDXSLKPMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-2-14-17-11-9-10(7-8-12(11)21-14)16-13(18)5-3-4-6-15(19)20/h7-9H,2-6H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 6-[(2-ethyl-1,3-benzoxazol-5-yl)amino]-6-oxohexanoic acid?
6-[(2-ethyl-1,3-benzoxazol-5-yl)amino]-6-oxohexanoic acid has a molecular weight of 290.32 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-ethyl-1,3-benzoxazol-5-yl)amino]-6-oxohexanoic acid is sourced from PubChem (CID 60933247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).