2-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]butanoic acid

C15H18N2O4 — CID 108805961

IUPAC2-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]butanoic acid
SMILESCCC(NC(=O)Cc1noc2cc(C)cc(C)c12)C(=O)O
InChIInChI=1S/C15H18N2O4/c1-4-10(15(19)20)16-13(18)7-11-14-9(3)5-8(2)6-12(14)21-17-11/h5-6,10H,4,7H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyLRTNFKCMMYAMIT-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.97
Rot. Bonds5

About 2-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]butanoic acid

2-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]butanoic acid (PubChem CID 108805961) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 2-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]butanoic acid
PubChem CID108805961
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name2-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]butanoic acid
SMILESCCC(NC(=O)Cc1noc2cc(C)cc(C)c12)C(=O)O
InChIInChI=1S/C15H18N2O4/c1-4-10(15(19)20)16-13(18)7-11-14-9(3)5-8(2)6-12(14)21-17-11/h5-6,10H,4,7H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyLRTNFKCMMYAMIT-UHFFFAOYSA-N
XLogP1.97
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]butanoic acid
CID 108804264
methyl 2-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 108806000
N-(4-bromo-3-methylphenyl)-2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetamide
CID 108805971
4-[[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]methyl]benzoic acid
CID 108794325
N-[3-(dimethylamino)propyl]-2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetamide
CID 108794339
N-(4-bromo-2-methylphenyl)-2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetamide
CID 108805970
ethyl 4-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoate
CID 108794230
2-(4,6-dimethyl-1,2-benzoxazol-3-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
CID 108806066
N-(2,5-dimethoxyphenyl)-2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetamide
CID 108794289
2-[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]hexanoic acid
CID 108794587
2-[[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-3-sulfanylpropanoic acid
CID 108792070
2-(4,6-dimethyl-1,2-benzoxazol-3-yl)-N-(2,4-dioxo-1H-pyrimidin-5-yl)acetamide
CID 108794428

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]butanoic acid?
The IUPAC name of 2-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]butanoic acid (CID 108805961) is 2-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]butanoic acid.
What is the SMILES notation for 2-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]butanoic acid?
The canonical SMILES for 2-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]butanoic acid is CCC(NC(=O)Cc1noc2cc(C)cc(C)c12)C(=O)O.
What is the InChIKey of 2-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]butanoic acid?
The InChIKey is LRTNFKCMMYAMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-4-10(15(19)20)16-13(18)7-11-14-9(3)5-8(2)6-12(14)21-17-11/h5-6,10H,4,7H2,1-3H3,(H,16,18)(H,19,20).
What are the key properties of 2-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]butanoic acid?
2-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]butanoic acid has a molecular weight of 290.32 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]butanoic acid is sourced from PubChem (CID 108805961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).