2-amino-4-[(2-methyl-1,3-benzoxazol-5-yl)amino]butanoic acid

C12H15N3O3 — CID 115241048

IUPAC2-amino-4-[(2-methyl-1,3-benzoxazol-5-yl)amino]butanoic acid
SMILESCc1nc2cc(NCCC(N)C(=O)O)ccc2o1
InChIInChI=1S/C12H15N3O3/c1-7-15-10-6-8(2-3-11(10)18-7)14-5-4-9(13)12(16)17/h2-3,6,9,14H,4-5,13H2,1H3,(H,16,17)
InChIKeyWSXMLTGZQGLJLR-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.35
Rot. Bonds5

About 2-amino-4-[(2-methyl-1,3-benzoxazol-5-yl)amino]butanoic acid

2-amino-4-[(2-methyl-1,3-benzoxazol-5-yl)amino]butanoic acid (PubChem CID 115241048) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-amino-4-[(2-methyl-1,3-benzoxazol-5-yl)amino]butanoic acid.

Molecular Properties

Compound Name2-amino-4-[(2-methyl-1,3-benzoxazol-5-yl)amino]butanoic acid
PubChem CID115241048
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name2-amino-4-[(2-methyl-1,3-benzoxazol-5-yl)amino]butanoic acid
SMILESCc1nc2cc(NCCC(N)C(=O)O)ccc2o1
InChIInChI=1S/C12H15N3O3/c1-7-15-10-6-8(2-3-11(10)18-7)14-5-4-9(13)12(16)17/h2-3,6,9,14H,4-5,13H2,1H3,(H,16,17)
InChIKeyWSXMLTGZQGLJLR-UHFFFAOYSA-N
XLogP1.35
TPSA101.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2-methyl-1,3-benzoxazol-5-yl)amino]butanoic acid
CID 115218475
3-methyl-4-[(2-methyl-1,3-benzoxazol-5-yl)amino]butanoic acid
CID 115219748
N'-(2-methyl-1,3-benzoxazol-5-yl)butane-1,4-diamine
CID 115201041
2-amino-N-(2-methyl-1,3-benzoxazol-5-yl)acetamide
CID 61273973
N-ethyl-2-methyl-1,3-benzoxazol-5-amine
CID 28676121
2-methyl-N-(2-methylpropyl)-1,3-benzoxazol-5-amine
CID 28675901
2-amino-N-(2-methyl-1,3-benzoxazol-5-yl)propanamide
CID 61274155
(2S)-2-amino-3-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)butanamide
CID 61274361
3-amino-N-(2-methyl-1,3-benzoxazol-5-yl)propanamide
CID 61276265
(3R)-3-[2-[(2-methyl-1,3-benzoxazol-5-yl)amino]ethyl]piperazine-1-carboxylic acid
CID 68987824
1-(3,4-dimethylphenyl)-3-(2-methyl-1,3-benzoxazol-5-yl)urea
CID 126141306
2-[(2-methyl-1,3-benzoxazol-5-yl)carbamoylamino]acetic acid
CID 82498910

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(2-methyl-1,3-benzoxazol-5-yl)amino]butanoic acid?
The IUPAC name of 2-amino-4-[(2-methyl-1,3-benzoxazol-5-yl)amino]butanoic acid (CID 115241048) is 2-amino-4-[(2-methyl-1,3-benzoxazol-5-yl)amino]butanoic acid.
What is the SMILES notation for 2-amino-4-[(2-methyl-1,3-benzoxazol-5-yl)amino]butanoic acid?
The canonical SMILES for 2-amino-4-[(2-methyl-1,3-benzoxazol-5-yl)amino]butanoic acid is Cc1nc2cc(NCCC(N)C(=O)O)ccc2o1.
What is the InChIKey of 2-amino-4-[(2-methyl-1,3-benzoxazol-5-yl)amino]butanoic acid?
The InChIKey is WSXMLTGZQGLJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-7-15-10-6-8(2-3-11(10)18-7)14-5-4-9(13)12(16)17/h2-3,6,9,14H,4-5,13H2,1H3,(H,16,17).
What are the key properties of 2-amino-4-[(2-methyl-1,3-benzoxazol-5-yl)amino]butanoic acid?
2-amino-4-[(2-methyl-1,3-benzoxazol-5-yl)amino]butanoic acid has a molecular weight of 249.27 g/mol, XLogP of 1.35, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(2-methyl-1,3-benzoxazol-5-yl)amino]butanoic acid is sourced from PubChem (CID 115241048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).