2-amino-3-(2-propan-2-yl-1,3-benzoxazol-5-yl)propanoic acid

C13H16N2O3 — CID 117373393

IUPAC2-amino-3-(2-propan-2-yl-1,3-benzoxazol-5-yl)propanoic acid
SMILESCC(C)c1nc2cc(CC(N)C(=O)O)ccc2o1
InChIInChI=1S/C13H16N2O3/c1-7(2)12-15-10-6-8(3-4-11(10)18-12)5-9(14)13(16)17/h3-4,6-7,9H,5,14H2,1-2H3,(H,16,17)
InChIKeyZRXUNMAJTDXHNX-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.91
Rot. Bonds4

About 2-amino-3-(2-propan-2-yl-1,3-benzoxazol-5-yl)propanoic acid

2-amino-3-(2-propan-2-yl-1,3-benzoxazol-5-yl)propanoic acid (PubChem CID 117373393) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 2-amino-3-(2-propan-2-yl-1,3-benzoxazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(2-propan-2-yl-1,3-benzoxazol-5-yl)propanoic acid
PubChem CID117373393
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name2-amino-3-(2-propan-2-yl-1,3-benzoxazol-5-yl)propanoic acid
SMILESCC(C)c1nc2cc(CC(N)C(=O)O)ccc2o1
InChIInChI=1S/C13H16N2O3/c1-7(2)12-15-10-6-8(3-4-11(10)18-12)5-9(14)13(16)17/h3-4,6-7,9H,5,14H2,1-2H3,(H,16,17)
InChIKeyZRXUNMAJTDXHNX-UHFFFAOYSA-N
XLogP1.91
TPSA89.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-propan-2-yl-1,3-benzoxazol-5-yl)propan-2-amine
CID 83888273
2,2-dimethyl-3-(2-propan-2-yl-1,3-benzoxazol-5-yl)propanoic acid
CID 117407398
5-(bromomethyl)-2-propan-2-yl-1,3-benzoxazole
CID 15662276
3-amino-4-oxo-4-[(2-propan-2-yl-1,3-benzoxazol-5-yl)amino]butanoic acid
CID 64895304
ethyl 2-hydroxy-2-(2-propan-2-yl-1,3-benzoxazol-5-yl)acetate
CID 117412349
2-methyl-1-(2-propan-2-yl-1,3-benzoxazol-5-yl)propan-1-one
CID 82289176
2-amino-N-(2-propan-2-yl-1,3-benzoxazol-5-yl)butanamide
CID 43711177
3-amino-2-(5-benzyl-1,3-benzoxazol-2-yl)-3-oxopropanoic acid
CID 57228568
2-amino-N-methyl-3-(2-methyl-1,3-benzoxazol-5-yl)propanehydrazide
CID 116849128
4-[(2-propan-2-yl-1,3-benzoxazol-5-yl)oxy]butanoic acid
CID 117098155
2-amino-3-[4-(2-methylpropyl)phenyl]propanoic acid
CID 13406788
N-[(4-fluorophenyl)methyl]-2-[(2-propan-2-yl-1,3-benzoxazol-5-yl)amino]propanamide
CID 55630143

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2-propan-2-yl-1,3-benzoxazol-5-yl)propanoic acid?
The IUPAC name of 2-amino-3-(2-propan-2-yl-1,3-benzoxazol-5-yl)propanoic acid (CID 117373393) is 2-amino-3-(2-propan-2-yl-1,3-benzoxazol-5-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(2-propan-2-yl-1,3-benzoxazol-5-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(2-propan-2-yl-1,3-benzoxazol-5-yl)propanoic acid is CC(C)c1nc2cc(CC(N)C(=O)O)ccc2o1.
What is the InChIKey of 2-amino-3-(2-propan-2-yl-1,3-benzoxazol-5-yl)propanoic acid?
The InChIKey is ZRXUNMAJTDXHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-7(2)12-15-10-6-8(3-4-11(10)18-12)5-9(14)13(16)17/h3-4,6-7,9H,5,14H2,1-2H3,(H,16,17).
What are the key properties of 2-amino-3-(2-propan-2-yl-1,3-benzoxazol-5-yl)propanoic acid?
2-amino-3-(2-propan-2-yl-1,3-benzoxazol-5-yl)propanoic acid has a molecular weight of 248.28 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2-propan-2-yl-1,3-benzoxazol-5-yl)propanoic acid is sourced from PubChem (CID 117373393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).