2-[[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]butanoic acid

C15H18N2O4 — CID 108804264

IUPAC2-[[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]butanoic acid
SMILESCCC(NC(=O)Cc1noc2cc(C)c(C)cc12)C(=O)O
InChIInChI=1S/C15H18N2O4/c1-4-11(15(19)20)16-14(18)7-12-10-5-8(2)9(3)6-13(10)21-17-12/h5-6,11H,4,7H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyVVKCFASQIAHBAT-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.97
Rot. Bonds5

About 2-[[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]butanoic acid

2-[[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]butanoic acid (PubChem CID 108804264) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 2-[[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]butanoic acid
PubChem CID108804264
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name2-[[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]butanoic acid
SMILESCCC(NC(=O)Cc1noc2cc(C)c(C)cc12)C(=O)O
InChIInChI=1S/C15H18N2O4/c1-4-11(15(19)20)16-14(18)7-12-10-5-8(2)9(3)6-13(10)21-17-12/h5-6,11H,4,7H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyVVKCFASQIAHBAT-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]-3-sulfanylpropanoic acid
CID 108792070
2-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]butanoic acid
CID 108805961
3-hydroxy-2-[[2-(5-methyl-1,2-benzoxazol-3-yl)acetyl]amino]propanoic acid
CID 108803195
2-(5,6-dimethyl-1,2-benzoxazol-3-yl)-N-(3,4-dimethylphenyl)acetamide
CID 108792125
2-(5,6-dimethyl-1,2-benzoxazol-3-yl)-N-(2,6-dimethylphenyl)acetamide
CID 108792145
N-cyclopentyl-2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetamide
CID 108791964
2-(5,6-dimethyl-1,2-benzoxazol-3-yl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 108804317
3-[[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-3-(3-methoxy-4-propoxyphenyl)propanoic acid
CID 108792026
N-[2-(dimethylamino)ethyl]-2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetamide
CID 108792103
2-(5,6-dimethyl-1,2-benzoxazol-3-yl)-N-(4-propan-2-yloxyphenyl)acetamide
CID 108804388
3-[[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-4-methylbenzoic acid
CID 108804310
2-(5,6-dimethyl-1,2-benzoxazol-3-yl)-N-(6-methyl-2-pyridinyl)acetamide
CID 108804393

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]butanoic acid?
The IUPAC name of 2-[[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]butanoic acid (CID 108804264) is 2-[[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]butanoic acid.
What is the SMILES notation for 2-[[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]butanoic acid?
The canonical SMILES for 2-[[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]butanoic acid is CCC(NC(=O)Cc1noc2cc(C)c(C)cc12)C(=O)O.
What is the InChIKey of 2-[[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]butanoic acid?
The InChIKey is VVKCFASQIAHBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-4-11(15(19)20)16-14(18)7-12-10-5-8(2)9(3)6-13(10)21-17-12/h5-6,11H,4,7H2,1-3H3,(H,16,18)(H,19,20).
What are the key properties of 2-[[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]butanoic acid?
2-[[2-(5,6-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-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]butanoic acid is sourced from PubChem (CID 108804264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).