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

C12H15N3O3 — CID 116957401

IUPAC2-amino-3-(methylamino)-3-(2-methyl-1,3-benzoxazol-5-yl)propanoic acid
SMILESCNC(c1ccc2oc(C)nc2c1)C(N)C(=O)O
InChIInChI=1S/C12H15N3O3/c1-6-15-8-5-7(3-4-9(8)18-6)11(14-2)10(13)12(16)17/h3-5,10-11,14H,13H2,1-2H3,(H,16,17)
InChIKeyBBCHJFQUNFFGBW-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.81
Rot. Bonds4

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

2-amino-3-(methylamino)-3-(2-methyl-1,3-benzoxazol-5-yl)propanoic acid (PubChem CID 116957401) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-amino-3-(methylamino)-3-(2-methyl-1,3-benzoxazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(methylamino)-3-(2-methyl-1,3-benzoxazol-5-yl)propanoic acid
PubChem CID116957401
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name2-amino-3-(methylamino)-3-(2-methyl-1,3-benzoxazol-5-yl)propanoic acid
SMILESCNC(c1ccc2oc(C)nc2c1)C(N)C(=O)O
InChIInChI=1S/C12H15N3O3/c1-6-15-8-5-7(3-4-9(8)18-6)11(14-2)10(13)12(16)17/h3-5,10-11,14H,13H2,1-2H3,(H,16,17)
InChIKeyBBCHJFQUNFFGBW-UHFFFAOYSA-N
XLogP0.81
TPSA101.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methylamino-(2-methyl-1,3-benzoxazol-5-yl)methanol
CID 116954712
2-(methylamino)-2-(2-methyl-1,3-benzoxazol-5-yl)acetaldehyde
CID 116954230
2-[methylamino-(2-methyl-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carboxylic acid
CID 116953844
amino-(2-methyl-1,3-benzoxazol-5-yl)methanol
CID 116939676
3,4-diamino-4-(2-methyl-1,3-benzoxazol-5-yl)butanoic acid
CID 116942843
hydrazinyl-(2-methyl-1,3-benzoxazol-5-yl)methanamine
CID 116947497
N,N',N'-trimethyl-1-(2-methyl-1,3-benzoxazol-5-yl)methanediamine
CID 116909296
amino-(2-methyl-1,3-benzoxazol-5-yl)methanethiol
CID 116939524
3,4-dihydroxy-4-(2-methyl-1,3-benzoxazol-5-yl)butanoic acid
CID 171877909
2-amino-3-(methylamino)-3-(1-methylbenzimidazol-5-yl)propanoic acid
CID 116957399
3-[amino-(2-methyl-1,3-benzoxazol-5-yl)methyl]oxetane-3-carboxylic acid
CID 116944650
2-amino-2-methyl-1-(2-methyl-1,3-benzoxazol-5-yl)propan-1-ol
CID 116836117

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(methylamino)-3-(2-methyl-1,3-benzoxazol-5-yl)propanoic acid?
The IUPAC name of 2-amino-3-(methylamino)-3-(2-methyl-1,3-benzoxazol-5-yl)propanoic acid (CID 116957401) is 2-amino-3-(methylamino)-3-(2-methyl-1,3-benzoxazol-5-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(methylamino)-3-(2-methyl-1,3-benzoxazol-5-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(methylamino)-3-(2-methyl-1,3-benzoxazol-5-yl)propanoic acid is CNC(c1ccc2oc(C)nc2c1)C(N)C(=O)O.
What is the InChIKey of 2-amino-3-(methylamino)-3-(2-methyl-1,3-benzoxazol-5-yl)propanoic acid?
The InChIKey is BBCHJFQUNFFGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-6-15-8-5-7(3-4-9(8)18-6)11(14-2)10(13)12(16)17/h3-5,10-11,14H,13H2,1-2H3,(H,16,17).
What are the key properties of 2-amino-3-(methylamino)-3-(2-methyl-1,3-benzoxazol-5-yl)propanoic acid?
2-amino-3-(methylamino)-3-(2-methyl-1,3-benzoxazol-5-yl)propanoic acid has a molecular weight of 249.27 g/mol, XLogP of 0.81, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(methylamino)-3-(2-methyl-1,3-benzoxazol-5-yl)propanoic acid is sourced from PubChem (CID 116957401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).