2-[methylamino-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanoic acid

C13H16N2O4 — CID 116959728

IUPAC2-[methylamino-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanoic acid
SMILESCCC(C(=O)O)C(NC)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C13H16N2O4/c1-3-8(12(16)17)11(14-2)7-4-5-9-10(6-7)19-13(18)15-9/h4-6,8,11,14H,3H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyYWSSAJBRLXUFMW-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.49
Rot. Bonds5

About 2-[methylamino-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanoic acid

2-[methylamino-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanoic acid (PubChem CID 116959728) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 2-[methylamino-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanoic acid.

Molecular Properties

Compound Name2-[methylamino-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanoic acid
PubChem CID116959728
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name2-[methylamino-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanoic acid
SMILESCCC(C(=O)O)C(NC)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C13H16N2O4/c1-3-8(12(16)17)11(14-2)7-4-5-9-10(6-7)19-13(18)15-9/h4-6,8,11,14H,3H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyYWSSAJBRLXUFMW-UHFFFAOYSA-N
XLogP1.49
TPSA95.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-2-[methylamino-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanenitrile
CID 116960715
(E)-4-(methylamino)-4-(2-oxo-3H-1,3-benzoxazol-6-yl)but-2-enoic acid
CID 116956358
6-(1-hydroxy-2-oxobutyl)-3H-1,3-benzoxazol-2-one
CID 116835871
6-[3-amino-2,2-dimethyl-1-(methylamino)propyl]-3H-1,3-benzoxazol-2-one
CID 116949062
6-[1-(methylamino)-2-methylsulfanylethyl]-3H-1,3-benzoxazol-2-one
CID 116830424
6-(1-bromo-2-oxopropyl)-3H-1,3-benzoxazol-2-one
CID 116859829
6-(1-hydroxybutyl)-3H-1,3-benzoxazol-2-one
CID 61089511
6-[furan-2-yl(methylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 43486043
3-(methylamino)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanenitrile
CID 116955187
6-[1-amino-2-methyl-2-(methylamino)propyl]-3H-1,3-benzoxazol-2-one
CID 116938938
3,4-dihydroxy-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanoic acid
CID 171877904
6-(1-hydroxydecyl)-3H-1,3-benzoxazol-2-one
CID 65426000

Frequently Asked Questions

What is the IUPAC name of 2-[methylamino-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanoic acid?
The IUPAC name of 2-[methylamino-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanoic acid (CID 116959728) is 2-[methylamino-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanoic acid.
What is the SMILES notation for 2-[methylamino-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanoic acid?
The canonical SMILES for 2-[methylamino-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanoic acid is CCC(C(=O)O)C(NC)c1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 2-[methylamino-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanoic acid?
The InChIKey is YWSSAJBRLXUFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-3-8(12(16)17)11(14-2)7-4-5-9-10(6-7)19-13(18)15-9/h4-6,8,11,14H,3H2,1-2H3,(H,15,18)(H,16,17).
What are the key properties of 2-[methylamino-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanoic acid?
2-[methylamino-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanoic acid has a molecular weight of 264.28 g/mol, XLogP of 1.49, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methylamino-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanoic acid is sourced from PubChem (CID 116959728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).