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

C13H16N2O3 — CID 115219748

IUPAC3-methyl-4-[(2-methyl-1,3-benzoxazol-5-yl)amino]butanoic acid
SMILESCc1nc2cc(NCC(C)CC(=O)O)ccc2o1
InChIInChI=1S/C13H16N2O3/c1-8(5-13(16)17)7-14-10-3-4-12-11(6-10)15-9(2)18-12/h3-4,6,8,14H,5,7H2,1-2H3,(H,16,17)
InChIKeyUYCFEFWTOABPCQ-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.66
Rot. Bonds5

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

3-methyl-4-[(2-methyl-1,3-benzoxazol-5-yl)amino]butanoic acid (PubChem CID 115219748) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 3-methyl-4-[(2-methyl-1,3-benzoxazol-5-yl)amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-4-[(2-methyl-1,3-benzoxazol-5-yl)amino]butanoic acid
PubChem CID115219748
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name3-methyl-4-[(2-methyl-1,3-benzoxazol-5-yl)amino]butanoic acid
SMILESCc1nc2cc(NCC(C)CC(=O)O)ccc2o1
InChIInChI=1S/C13H16N2O3/c1-8(5-13(16)17)7-14-10-3-4-12-11(6-10)15-9(2)18-12/h3-4,6,8,14H,5,7H2,1-2H3,(H,16,17)
InChIKeyUYCFEFWTOABPCQ-UHFFFAOYSA-N
XLogP2.66
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-N-(2-methylpropyl)-1,3-benzoxazol-5-amine
CID 28675901
3-methyl-4-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]butanoic acid
CID 115219951
4-[(2-methyl-1,3-benzoxazol-5-yl)amino]butanoic acid
CID 115218475
2-amino-4-[(2-methyl-1,3-benzoxazol-5-yl)amino]butanoic acid
CID 115241048
2-[(2-methyl-1,3-benzoxazol-5-yl)carbamoylamino]acetic acid
CID 82498910
N-ethyl-2-methyl-1,3-benzoxazol-5-amine
CID 28676121
2-amino-N-(2-methyl-1,3-benzoxazol-5-yl)acetamide
CID 61273973
2-amino-N-(2-methyl-1,3-benzoxazol-5-yl)propanamide
CID 61274155
3,4-dihydroxy-4-(2-methyl-1,3-benzoxazol-5-yl)butanoic acid
CID 171877909
2-bromo-N-(2-methyl-1,3-benzoxazol-5-yl)propanamide
CID 107903105
(2S)-2-amino-3-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)butanamide
CID 61274361
methyl 2-methyl-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]propanoate
CID 115128289

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(2-methyl-1,3-benzoxazol-5-yl)amino]butanoic acid?
The IUPAC name of 3-methyl-4-[(2-methyl-1,3-benzoxazol-5-yl)amino]butanoic acid (CID 115219748) is 3-methyl-4-[(2-methyl-1,3-benzoxazol-5-yl)amino]butanoic acid.
What is the SMILES notation for 3-methyl-4-[(2-methyl-1,3-benzoxazol-5-yl)amino]butanoic acid?
The canonical SMILES for 3-methyl-4-[(2-methyl-1,3-benzoxazol-5-yl)amino]butanoic acid is Cc1nc2cc(NCC(C)CC(=O)O)ccc2o1.
What is the InChIKey of 3-methyl-4-[(2-methyl-1,3-benzoxazol-5-yl)amino]butanoic acid?
The InChIKey is UYCFEFWTOABPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-8(5-13(16)17)7-14-10-3-4-12-11(6-10)15-9(2)18-12/h3-4,6,8,14H,5,7H2,1-2H3,(H,16,17).
What are the key properties of 3-methyl-4-[(2-methyl-1,3-benzoxazol-5-yl)amino]butanoic acid?
3-methyl-4-[(2-methyl-1,3-benzoxazol-5-yl)amino]butanoic acid has a molecular weight of 248.28 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(2-methyl-1,3-benzoxazol-5-yl)amino]butanoic acid is sourced from PubChem (CID 115219748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).