3-amino-4-[(2-methyl-1,3-benzoxazol-6-yl)methylamino]butanoic acid

C13H17N3O3 — CID 115241697

IUPAC3-amino-4-[(2-methyl-1,3-benzoxazol-6-yl)methylamino]butanoic acid
SMILESCc1nc2ccc(CNCC(N)CC(=O)O)cc2o1
InChIInChI=1S/C13H17N3O3/c1-8-16-11-3-2-9(4-12(11)19-8)6-15-7-10(14)5-13(17)18/h2-4,10,15H,5-7,14H2,1H3,(H,17,18)
InChIKeyWMHUMXQYGYMIQE-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.03
Rot. Bonds6

About 3-amino-4-[(2-methyl-1,3-benzoxazol-6-yl)methylamino]butanoic acid

3-amino-4-[(2-methyl-1,3-benzoxazol-6-yl)methylamino]butanoic acid (PubChem CID 115241697) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 3-amino-4-[(2-methyl-1,3-benzoxazol-6-yl)methylamino]butanoic acid.

Molecular Properties

Compound Name3-amino-4-[(2-methyl-1,3-benzoxazol-6-yl)methylamino]butanoic acid
PubChem CID115241697
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name3-amino-4-[(2-methyl-1,3-benzoxazol-6-yl)methylamino]butanoic acid
SMILESCc1nc2ccc(CNCC(N)CC(=O)O)cc2o1
InChIInChI=1S/C13H17N3O3/c1-8-16-11-3-2-9(4-12(11)19-8)6-15-7-10(14)5-13(17)18/h2-4,10,15H,5-7,14H2,1H3,(H,17,18)
InChIKeyWMHUMXQYGYMIQE-UHFFFAOYSA-N
XLogP1.03
TPSA101.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-4-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]butanoic acid
CID 115219951
4-[(2-methyl-1,3-benzoxazol-6-yl)methylamino]butanoic acid
CID 115218629
2-amino-3-(2-methyl-1,3-benzoxazol-6-yl)propanamide
CID 116850890
2-methyl-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]benzamide
CID 110785096
N'-ethyl-1-(2-methyl-1,3-benzoxazol-6-yl)ethane-1,2-diamine
CID 116934938
N-(3-amino-2-methylpropyl)-2-(2-methyl-1,3-benzoxazol-6-yl)acetamide
CID 115271704
4-(methylamino)-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]butanamide
CID 115155728
3-amino-4-(3,4-dihydro-2H-chromen-6-ylmethylamino)butanoic acid
CID 115241690
N-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]propanamide
CID 110791037
6-(2-methyl-1,3-benzoxazol-6-yl)hexanoic acid
CID 98784268
3-methyl-N-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]butanamide
CID 110791042
4-(1,3-benzoxazol-6-ylmethylamino)-3-hydroxybutanoic acid
CID 115123039

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(2-methyl-1,3-benzoxazol-6-yl)methylamino]butanoic acid?
The IUPAC name of 3-amino-4-[(2-methyl-1,3-benzoxazol-6-yl)methylamino]butanoic acid (CID 115241697) is 3-amino-4-[(2-methyl-1,3-benzoxazol-6-yl)methylamino]butanoic acid.
What is the SMILES notation for 3-amino-4-[(2-methyl-1,3-benzoxazol-6-yl)methylamino]butanoic acid?
The canonical SMILES for 3-amino-4-[(2-methyl-1,3-benzoxazol-6-yl)methylamino]butanoic acid is Cc1nc2ccc(CNCC(N)CC(=O)O)cc2o1.
What is the InChIKey of 3-amino-4-[(2-methyl-1,3-benzoxazol-6-yl)methylamino]butanoic acid?
The InChIKey is WMHUMXQYGYMIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-8-16-11-3-2-9(4-12(11)19-8)6-15-7-10(14)5-13(17)18/h2-4,10,15H,5-7,14H2,1H3,(H,17,18).
What are the key properties of 3-amino-4-[(2-methyl-1,3-benzoxazol-6-yl)methylamino]butanoic acid?
3-amino-4-[(2-methyl-1,3-benzoxazol-6-yl)methylamino]butanoic acid has a molecular weight of 263.30 g/mol, XLogP of 1.03, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(2-methyl-1,3-benzoxazol-6-yl)methylamino]butanoic acid is sourced from PubChem (CID 115241697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).