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

C14H18N2O3 — CID 115219951

IUPAC3-methyl-4-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]butanoic acid
SMILESCc1nc2cc(CNCC(C)CC(=O)O)ccc2o1
InChIInChI=1S/C14H18N2O3/c1-9(5-14(17)18)7-15-8-11-3-4-13-12(6-11)16-10(2)19-13/h3-4,6,9,15H,5,7-8H2,1-2H3,(H,17,18)
InChIKeyNCCRJMGCJFNVEX-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.34
Rot. Bonds6

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

3-methyl-4-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]butanoic acid (PubChem CID 115219951) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-methyl-4-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-4-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]butanoic acid
PubChem CID115219951
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name3-methyl-4-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]butanoic acid
SMILESCc1nc2cc(CNCC(C)CC(=O)O)ccc2o1
InChIInChI=1S/C14H18N2O3/c1-9(5-14(17)18)7-15-8-11-3-4-13-12(6-11)16-10(2)19-13/h3-4,6,9,15H,5,7-8H2,1-2H3,(H,17,18)
InChIKeyNCCRJMGCJFNVEX-UHFFFAOYSA-N
XLogP2.34
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-4-[(2-methyl-1,3-benzoxazol-6-yl)methylamino]butanoic acid
CID 115241697
3-methyl-4-[(2-methyl-1,3-benzoxazol-5-yl)amino]butanoic acid
CID 115219748
methyl 2-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]acetate
CID 115232907
2-(2-methyl-1,3-benzoxazol-5-yl)acetic acid
CID 1478196
2-(2-methyl-1,3-benzoxazol-5-yl)-N-propan-2-ylacetamide
CID 110773772
1-[[(2-methyl-1,3-benzoxazol-5-yl)methylamino]methyl]cyclopropane-1-carboxylic acid
CID 115242952
2-methyl-1-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]propane-1,2-diamine
CID 115135941
N'-[(2-methyl-1,3-benzoxazol-5-yl)methyl]ethane-1,2-diamine
CID 115195341
2-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]ethanethiol
CID 115224002
4-[(4-methoxy-3-methylphenyl)methylamino]-3-methylbutanoic acid
CID 115219897
1-[(2-methyl-1,3-benzoxazol-5-yl)methyl]-3-phenylurea
CID 110775538
3,4-dihydroxy-4-(2-methyl-1,3-benzoxazol-5-yl)butanoic acid
CID 171877909

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]butanoic acid?
The IUPAC name of 3-methyl-4-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]butanoic acid (CID 115219951) is 3-methyl-4-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]butanoic acid.
What is the SMILES notation for 3-methyl-4-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]butanoic acid?
The canonical SMILES for 3-methyl-4-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]butanoic acid is Cc1nc2cc(CNCC(C)CC(=O)O)ccc2o1.
What is the InChIKey of 3-methyl-4-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]butanoic acid?
The InChIKey is NCCRJMGCJFNVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-9(5-14(17)18)7-15-8-11-3-4-13-12(6-11)16-10(2)19-13/h3-4,6,9,15H,5,7-8H2,1-2H3,(H,17,18).
What are the key properties of 3-methyl-4-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]butanoic acid?
3-methyl-4-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]butanoic acid has a molecular weight of 262.31 g/mol, XLogP of 2.34, 6 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)methylamino]butanoic acid is sourced from PubChem (CID 115219951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).