4-(1,3-benzoxazol-2-ylamino)-2,2-dimethylbutanoic acid

C13H16N2O3 — CID 114285537

IUPAC4-(1,3-benzoxazol-2-ylamino)-2,2-dimethylbutanoic acid
SMILESCC(C)(CCNc1nc2ccccc2o1)C(=O)O
InChIInChI=1S/C13H16N2O3/c1-13(2,11(16)17)7-8-14-12-15-9-5-3-4-6-10(9)18-12/h3-6H,7-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyYDLDXYMMOPDDOO-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.74
Rot. Bonds5

About 4-(1,3-benzoxazol-2-ylamino)-2,2-dimethylbutanoic acid

4-(1,3-benzoxazol-2-ylamino)-2,2-dimethylbutanoic acid (PubChem CID 114285537) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 4-(1,3-benzoxazol-2-ylamino)-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-(1,3-benzoxazol-2-ylamino)-2,2-dimethylbutanoic acid
PubChem CID114285537
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name4-(1,3-benzoxazol-2-ylamino)-2,2-dimethylbutanoic acid
SMILESCC(C)(CCNc1nc2ccccc2o1)C(=O)O
InChIInChI=1S/C13H16N2O3/c1-13(2,11(16)17)7-8-14-12-15-9-5-3-4-6-10(9)18-12/h3-6H,7-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyYDLDXYMMOPDDOO-UHFFFAOYSA-N
XLogP2.74
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(1,3-benzoxazol-2-ylamino)propanoate
CID 47277708
N-propyl-1,3-benzoxazol-2-amine
CID 584386
3-(1,3-benzoxazol-2-ylamino)-N,N-dimethylpropanamide
CID 47281823
2-(1,3-benzoxazol-2-ylamino)-N-tert-butylacetamide
CID 36581358
1-(1,3-benzoxazol-2-ylamino)-2-methylpropan-2-ol
CID 63118851
3-(1,3-benzoxazol-2-ylamino)-N,N-diethylpropanamide
CID 47283189
N-[4-(1,3-benzoxazol-2-ylamino)butyl]formamide
CID 87717718
N-(1,3-benzoxazol-2-yl)-N',N'-dimethylpropane-1,3-diamine
CID 60980989
3-(1,3-benzoxazol-2-ylamino)-2-methoxypropanoic acid
CID 106108341
N-(4-chlorobutyl)-1,3-benzoxazol-2-amine
CID 106845081
2-(1,3-benzoxazol-2-ylamino)-N,N-dimethylacetamide
CID 60707856
N-(5-methylhexyl)-1,3-benzoxazol-2-amine
CID 79003498

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzoxazol-2-ylamino)-2,2-dimethylbutanoic acid?
The IUPAC name of 4-(1,3-benzoxazol-2-ylamino)-2,2-dimethylbutanoic acid (CID 114285537) is 4-(1,3-benzoxazol-2-ylamino)-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-(1,3-benzoxazol-2-ylamino)-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-(1,3-benzoxazol-2-ylamino)-2,2-dimethylbutanoic acid is CC(C)(CCNc1nc2ccccc2o1)C(=O)O.
What is the InChIKey of 4-(1,3-benzoxazol-2-ylamino)-2,2-dimethylbutanoic acid?
The InChIKey is YDLDXYMMOPDDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-13(2,11(16)17)7-8-14-12-15-9-5-3-4-6-10(9)18-12/h3-6H,7-8H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 4-(1,3-benzoxazol-2-ylamino)-2,2-dimethylbutanoic acid?
4-(1,3-benzoxazol-2-ylamino)-2,2-dimethylbutanoic acid has a molecular weight of 248.28 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzoxazol-2-ylamino)-2,2-dimethylbutanoic acid is sourced from PubChem (CID 114285537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).