2-[(1,3-benzoxazol-6-ylmethylamino)methyl]-3-methylbutanoic acid

C14H18N2O3 — CID 115250335

IUPAC2-[(1,3-benzoxazol-6-ylmethylamino)methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNCc1ccc2ncoc2c1)C(=O)O
InChIInChI=1S/C14H18N2O3/c1-9(2)11(14(17)18)7-15-6-10-3-4-12-13(5-10)19-8-16-12/h3-5,8-9,11,15H,6-7H2,1-2H3,(H,17,18)
InChIKeyZTSAYCWKFRWPNY-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.27
Rot. Bonds6

About 2-[(1,3-benzoxazol-6-ylmethylamino)methyl]-3-methylbutanoic acid

2-[(1,3-benzoxazol-6-ylmethylamino)methyl]-3-methylbutanoic acid (PubChem CID 115250335) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-[(1,3-benzoxazol-6-ylmethylamino)methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(1,3-benzoxazol-6-ylmethylamino)methyl]-3-methylbutanoic acid
PubChem CID115250335
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name2-[(1,3-benzoxazol-6-ylmethylamino)methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNCc1ccc2ncoc2c1)C(=O)O
InChIInChI=1S/C14H18N2O3/c1-9(2)11(14(17)18)7-15-6-10-3-4-12-13(5-10)19-8-16-12/h3-5,8-9,11,15H,6-7H2,1-2H3,(H,17,18)
InChIKeyZTSAYCWKFRWPNY-UHFFFAOYSA-N
XLogP2.27
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,3-benzoxazol-6-ylmethylamino)-3-hydroxybutanoic acid
CID 115123039
2-amino-N-(1,3-benzoxazol-6-ylmethyl)propanamide
CID 115152399
1-amino-3-(1,3-benzoxazol-6-ylmethylamino)propan-2-ol
CID 115121411
(1,3-benzoxazol-6-ylmethylamino)methanol
CID 115229031
4-(1,3-benzoxazol-6-yl)-2-methylbutanoic acid
CID 116926938
1-(1,3-benzoxazol-6-yl)-N-(chloromethyl)methanamine
CID 115263067
1-N-(1,3-benzoxazol-6-ylmethyl)butane-1,3-diamine
CID 115199329
2-(1,3-benzoxazol-6-ylmethylamino)acetaldehyde
CID 115222967
1-(1,3-benzoxazol-6-ylmethyl)-3-tert-butylurea
CID 110775404
N'-(1,3-benzoxazol-6-ylmethyl)-N-ethylethane-1,2-diamine
CID 115205865
N-(1,3-benzoxazol-6-ylmethyl)butanamide
CID 110784925
1-(1,3-benzoxazol-6-ylmethyl)-1,3-dimethylurea
CID 115169274

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-benzoxazol-6-ylmethylamino)methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[(1,3-benzoxazol-6-ylmethylamino)methyl]-3-methylbutanoic acid (CID 115250335) is 2-[(1,3-benzoxazol-6-ylmethylamino)methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(1,3-benzoxazol-6-ylmethylamino)methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[(1,3-benzoxazol-6-ylmethylamino)methyl]-3-methylbutanoic acid is CC(C)C(CNCc1ccc2ncoc2c1)C(=O)O.
What is the InChIKey of 2-[(1,3-benzoxazol-6-ylmethylamino)methyl]-3-methylbutanoic acid?
The InChIKey is ZTSAYCWKFRWPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-9(2)11(14(17)18)7-15-6-10-3-4-12-13(5-10)19-8-16-12/h3-5,8-9,11,15H,6-7H2,1-2H3,(H,17,18).
What are the key properties of 2-[(1,3-benzoxazol-6-ylmethylamino)methyl]-3-methylbutanoic acid?
2-[(1,3-benzoxazol-6-ylmethylamino)methyl]-3-methylbutanoic acid has a molecular weight of 262.31 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-benzoxazol-6-ylmethylamino)methyl]-3-methylbutanoic acid is sourced from PubChem (CID 115250335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).