3-amino-4-[1,3-benzoxazol-6-ylmethyl(methyl)amino]butanoic acid

C13H17N3O3 — CID 115241766

IUPAC3-amino-4-[1,3-benzoxazol-6-ylmethyl(methyl)amino]butanoic acid
SMILESCN(Cc1ccc2ncoc2c1)CC(N)CC(=O)O
InChIInChI=1S/C13H17N3O3/c1-16(7-10(14)5-13(17)18)6-9-2-3-11-12(4-9)19-8-15-11/h2-4,8,10H,5-7,14H2,1H3,(H,17,18)
InChIKeyBPMPAJMJDAWZCT-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.06
Rot. Bonds6

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

3-amino-4-[1,3-benzoxazol-6-ylmethyl(methyl)amino]butanoic acid (PubChem CID 115241766) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 3-amino-4-[1,3-benzoxazol-6-ylmethyl(methyl)amino]butanoic acid.

Molecular Properties

Compound Name3-amino-4-[1,3-benzoxazol-6-ylmethyl(methyl)amino]butanoic acid
PubChem CID115241766
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name3-amino-4-[1,3-benzoxazol-6-ylmethyl(methyl)amino]butanoic acid
SMILESCN(Cc1ccc2ncoc2c1)CC(N)CC(=O)O
InChIInChI=1S/C13H17N3O3/c1-16(7-10(14)5-13(17)18)6-9-2-3-11-12(4-9)19-8-15-11/h2-4,8,10H,5-7,14H2,1H3,(H,17,18)
InChIKeyBPMPAJMJDAWZCT-UHFFFAOYSA-N
XLogP1.06
TPSA92.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1,3-benzoxazol-6-ylmethyl(methyl)amino]propane-1,2-diol
CID 115122233
1-N-(1,3-benzoxazol-6-ylmethyl)-1-N-methylbutane-1,3-diamine
CID 115199442
3-amino-N-(1,3-benzoxazol-6-ylmethyl)-N-methylbutanamide
CID 115154285
3-amino-4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]butanoic acid
CID 115241750
5-[1,3-benzoxazol-6-ylmethyl(methyl)amino]pentan-2-one
CID 115236616
3-amino-4-[1,3-benzoxazol-6-yl(methyl)amino]-4-oxobutanoic acid
CID 115181281
2-[1,3-benzoxazol-6-ylmethyl(methyl)amino]cyclopropane-1-carboxylic acid
CID 117042722
1-(1,3-benzoxazol-6-ylmethyl)-1,3-dimethylurea
CID 115169274
3-amino-4-[(3-bromophenyl)methyl-methylamino]butanoic acid
CID 115241775
3-[[1,3-benzoxazol-6-ylmethyl(methyl)amino]methyl]aniline
CID 115211956
N'-(1,3-benzoxazol-6-ylmethyl)-N',2,2-trimethylbutane-1,4-diamine
CID 115204972
4-amino-4-(1,3-benzoxazol-6-yl)-3-methylbutanoic acid
CID 116938203

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[1,3-benzoxazol-6-ylmethyl(methyl)amino]butanoic acid?
The IUPAC name of 3-amino-4-[1,3-benzoxazol-6-ylmethyl(methyl)amino]butanoic acid (CID 115241766) is 3-amino-4-[1,3-benzoxazol-6-ylmethyl(methyl)amino]butanoic acid.
What is the SMILES notation for 3-amino-4-[1,3-benzoxazol-6-ylmethyl(methyl)amino]butanoic acid?
The canonical SMILES for 3-amino-4-[1,3-benzoxazol-6-ylmethyl(methyl)amino]butanoic acid is CN(Cc1ccc2ncoc2c1)CC(N)CC(=O)O.
What is the InChIKey of 3-amino-4-[1,3-benzoxazol-6-ylmethyl(methyl)amino]butanoic acid?
The InChIKey is BPMPAJMJDAWZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-16(7-10(14)5-13(17)18)6-9-2-3-11-12(4-9)19-8-15-11/h2-4,8,10H,5-7,14H2,1H3,(H,17,18).
What are the key properties of 3-amino-4-[1,3-benzoxazol-6-ylmethyl(methyl)amino]butanoic acid?
3-amino-4-[1,3-benzoxazol-6-ylmethyl(methyl)amino]butanoic acid has a molecular weight of 263.30 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[1,3-benzoxazol-6-ylmethyl(methyl)amino]butanoic acid is sourced from PubChem (CID 115241766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).