3,4-diamino-4-(2-methyl-1,3-benzoxazol-5-yl)butanoic acid

C12H15N3O3 — CID 116942843

IUPAC3,4-diamino-4-(2-methyl-1,3-benzoxazol-5-yl)butanoic acid
SMILESCc1nc2cc(C(N)C(N)CC(=O)O)ccc2o1
InChIInChI=1S/C12H15N3O3/c1-6-15-9-4-7(2-3-10(9)18-6)12(14)8(13)5-11(16)17/h2-4,8,12H,5,13-14H2,1H3,(H,16,17)
InChIKeyGFHQMTBKKYQKLL-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.94
Rot. Bonds4

About 3,4-diamino-4-(2-methyl-1,3-benzoxazol-5-yl)butanoic acid

3,4-diamino-4-(2-methyl-1,3-benzoxazol-5-yl)butanoic acid (PubChem CID 116942843) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 3,4-diamino-4-(2-methyl-1,3-benzoxazol-5-yl)butanoic acid.

Molecular Properties

Compound Name3,4-diamino-4-(2-methyl-1,3-benzoxazol-5-yl)butanoic acid
PubChem CID116942843
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name3,4-diamino-4-(2-methyl-1,3-benzoxazol-5-yl)butanoic acid
SMILESCc1nc2cc(C(N)C(N)CC(=O)O)ccc2o1
InChIInChI=1S/C12H15N3O3/c1-6-15-9-4-7(2-3-10(9)18-6)12(14)8(13)5-11(16)17/h2-4,8,12H,5,13-14H2,1H3,(H,16,17)
InChIKeyGFHQMTBKKYQKLL-UHFFFAOYSA-N
XLogP0.94
TPSA115.37 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 ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-dihydroxy-4-(2-methyl-1,3-benzoxazol-5-yl)butanoic acid
CID 171877909
amino-(2-methyl-1,3-benzoxazol-5-yl)methanol
CID 116939676
2-methyl-1-(2-methyl-1,3-benzoxazol-5-yl)butane-1,4-diamine
CID 116934071
2-amino-3-(methylamino)-3-(2-methyl-1,3-benzoxazol-5-yl)propanoic acid
CID 116957401
3,4-diamino-4-(2-methyl-3H-benzimidazol-5-yl)butanoic acid
CID 116942840
amino-(2-methyl-1,3-benzoxazol-5-yl)methanethiol
CID 116939524
3-methyl-4-[(2-methyl-1,3-benzoxazol-5-yl)amino]butanoic acid
CID 115219748
2-(2-methyl-1,3-benzoxazol-5-yl)acetic acid
CID 1478196
N'-methyl-1-(2-methyl-1,3-benzoxazol-5-yl)-2-propan-2-ylpropane-1,3-diamine
CID 116945914
3-[amino-(2-methyl-1,3-benzoxazol-5-yl)methyl]oxetane-3-carboxylic acid
CID 116944650
3,4-diamino-4-(4-fluoro-3-methylphenyl)butanoic acid
CID 116942769
4-amino-1-(2-methyl-1,3-benzoxazol-5-yl)butane-1,2-diol
CID 171881491

Frequently Asked Questions

What is the IUPAC name of 3,4-diamino-4-(2-methyl-1,3-benzoxazol-5-yl)butanoic acid?
The IUPAC name of 3,4-diamino-4-(2-methyl-1,3-benzoxazol-5-yl)butanoic acid (CID 116942843) is 3,4-diamino-4-(2-methyl-1,3-benzoxazol-5-yl)butanoic acid.
What is the SMILES notation for 3,4-diamino-4-(2-methyl-1,3-benzoxazol-5-yl)butanoic acid?
The canonical SMILES for 3,4-diamino-4-(2-methyl-1,3-benzoxazol-5-yl)butanoic acid is Cc1nc2cc(C(N)C(N)CC(=O)O)ccc2o1.
What is the InChIKey of 3,4-diamino-4-(2-methyl-1,3-benzoxazol-5-yl)butanoic acid?
The InChIKey is GFHQMTBKKYQKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-6-15-9-4-7(2-3-10(9)18-6)12(14)8(13)5-11(16)17/h2-4,8,12H,5,13-14H2,1H3,(H,16,17).
What are the key properties of 3,4-diamino-4-(2-methyl-1,3-benzoxazol-5-yl)butanoic acid?
3,4-diamino-4-(2-methyl-1,3-benzoxazol-5-yl)butanoic acid has a molecular weight of 249.27 g/mol, XLogP of 0.94, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diamino-4-(2-methyl-1,3-benzoxazol-5-yl)butanoic acid is sourced from PubChem (CID 116942843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).