2-[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]hexanoic acid

C17H22N2O4 — CID 108794587

IUPAC2-[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]hexanoic acid
SMILESCCCCC(NC(=O)Cc1noc2c(C)cc(C)cc12)C(=O)O
InChIInChI=1S/C17H22N2O4/c1-4-5-6-13(17(21)22)18-15(20)9-14-12-8-10(2)7-11(3)16(12)23-19-14/h7-8,13H,4-6,9H2,1-3H3,(H,18,20)(H,21,22)
InChIKeyQNFWEEAAWMBKKE-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.75
Rot. Bonds7

About 2-[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]hexanoic acid

2-[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]hexanoic acid (PubChem CID 108794587) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 2-[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name2-[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]hexanoic acid
PubChem CID108794587
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name2-[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]hexanoic acid
SMILESCCCCC(NC(=O)Cc1noc2c(C)cc(C)cc12)C(=O)O
InChIInChI=1S/C17H22N2O4/c1-4-5-6-13(17(21)22)18-15(20)9-14-12-8-10(2)7-11(3)16(12)23-19-14/h7-8,13H,4-6,9H2,1-3H3,(H,18,20)(H,21,22)
InChIKeyQNFWEEAAWMBKKE-UHFFFAOYSA-N
XLogP2.75
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-4-ethylsulfonylbutanoic acid
CID 108731731
(2S)-2-[[2-(5-methyl-1,2-oxazol-3-yl)acetyl]amino]hexanoic acid
CID 120615569
2-(5,7-dimethyl-1,2-benzoxazol-3-yl)-N-(2-hydroxyethyl)acetamide
CID 108806273
methyl 2-[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 108806159
2-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]butanoic acid
CID 108805961
2-[[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]butanoic acid
CID 108804264
2-(5,7-dimethyl-1,2-benzoxazol-3-yl)-N-(3-methyl-2-pyridinyl)acetamide
CID 108806118
N-(4-acetylphenyl)-2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetamide
CID 108806192
2-(5,7-dimethyl-1,2-benzoxazol-3-yl)-N-(2-hydroxy-5-methylphenyl)acetamide
CID 108806164
3-hydroxy-2-[[2-(5-methyl-1,2-benzoxazol-3-yl)acetyl]amino]propanoic acid
CID 108803195
2-(5,7-dimethyl-1,2-benzoxazol-3-yl)-N-(2-iodophenyl)acetamide
CID 108794539
2-[[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-3-sulfanylpropanoic acid
CID 108792070

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]hexanoic acid?
The IUPAC name of 2-[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]hexanoic acid (CID 108794587) is 2-[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]hexanoic acid.
What is the SMILES notation for 2-[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]hexanoic acid?
The canonical SMILES for 2-[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]hexanoic acid is CCCCC(NC(=O)Cc1noc2c(C)cc(C)cc12)C(=O)O.
What is the InChIKey of 2-[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]hexanoic acid?
The InChIKey is QNFWEEAAWMBKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-4-5-6-13(17(21)22)18-15(20)9-14-12-8-10(2)7-11(3)16(12)23-19-14/h7-8,13H,4-6,9H2,1-3H3,(H,18,20)(H,21,22).
What are the key properties of 2-[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]hexanoic acid?
2-[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]hexanoic acid has a molecular weight of 318.37 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]hexanoic acid is sourced from PubChem (CID 108794587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).