3-[[2-(1,2-benzoxazol-3-yl)acetyl]-methylamino]propanoic acid

C13H14N2O4 — CID 60988386

IUPAC3-[[2-(1,2-benzoxazol-3-yl)acetyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)Cc1noc2ccccc12
InChIInChI=1S/C13H14N2O4/c1-15(7-6-13(17)18)12(16)8-10-9-4-2-3-5-11(9)19-14-10/h2-5H,6-8H2,1H3,(H,17,18)
InChIKeyNIUJIMGGWGUORK-UHFFFAOYSA-N
MW262.27 g/mol
LogP1.30
Rot. Bonds5

About 3-[[2-(1,2-benzoxazol-3-yl)acetyl]-methylamino]propanoic acid

3-[[2-(1,2-benzoxazol-3-yl)acetyl]-methylamino]propanoic acid (PubChem CID 60988386) has the molecular formula C13H14N2O4 and a molecular weight of 262.27 g/mol. Its IUPAC name is 3-[[2-(1,2-benzoxazol-3-yl)acetyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(1,2-benzoxazol-3-yl)acetyl]-methylamino]propanoic acid
PubChem CID60988386
Molecular FormulaC13H14N2O4
Molecular Weight262.27 g/mol
Exact Mass262.10
IUPAC Name3-[[2-(1,2-benzoxazol-3-yl)acetyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)Cc1noc2ccccc12
InChIInChI=1S/C13H14N2O4/c1-15(7-6-13(17)18)12(16)8-10-9-4-2-3-5-11(9)19-14-10/h2-5H,6-8H2,1H3,(H,17,18)
InChIKeyNIUJIMGGWGUORK-UHFFFAOYSA-N
XLogP1.30
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,2-benzoxazol-3-yl)-N-benzyl-N-methylacetamide
CID 22519666
2-[[2-(1,2-benzoxazol-3-yl)acetyl]-butan-2-ylamino]acetic acid
CID 60828052
2-(1,2-benzoxazol-3-yl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylacetamide
CID 47042188
2-(1,2-benzoxazol-3-yl)-N-(2-hydroxyethyl)-N-propan-2-ylacetamide
CID 43572973
2-(1,2-benzoxazol-3-yl)-N,N-bis(2-methoxyethyl)acetamide
CID 86907964
2-(1,2-benzoxazol-3-yl)-N-(1-hydroxypropan-2-yl)-N-methylacetamide
CID 113337577
2-(1,2-benzoxazol-3-yl)-N-(2-chloro-3-methoxypropyl)-N-methylacetamide
CID 63398289
2-(1,2-benzoxazol-3-yl)-N-[2-[(6-cyano-3-pyridinyl)-methylamino]ethyl]-N-methylacetamide
CID 146148586
N-(1-aminopropan-2-yl)-2-(1,2-benzoxazol-3-yl)-N-methylacetamide
CID 119585056
2-(1,2-benzoxazol-3-yl)-N-benzyl-N-(2-hydroxyethyl)acetamide
CID 78855126
2-(1,2-benzoxazol-3-yl)-N-(3-hydroxypropyl)-N-propan-2-ylacetamide
CID 61039197
3-[methyl-(2-naphthalen-1-ylacetyl)amino]propanoic acid
CID 60989846

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1,2-benzoxazol-3-yl)acetyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[2-(1,2-benzoxazol-3-yl)acetyl]-methylamino]propanoic acid (CID 60988386) is 3-[[2-(1,2-benzoxazol-3-yl)acetyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(1,2-benzoxazol-3-yl)acetyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[2-(1,2-benzoxazol-3-yl)acetyl]-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)Cc1noc2ccccc12.
What is the InChIKey of 3-[[2-(1,2-benzoxazol-3-yl)acetyl]-methylamino]propanoic acid?
The InChIKey is NIUJIMGGWGUORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-15(7-6-13(17)18)12(16)8-10-9-4-2-3-5-11(9)19-14-10/h2-5H,6-8H2,1H3,(H,17,18).
What are the key properties of 3-[[2-(1,2-benzoxazol-3-yl)acetyl]-methylamino]propanoic acid?
3-[[2-(1,2-benzoxazol-3-yl)acetyl]-methylamino]propanoic acid has a molecular weight of 262.27 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1,2-benzoxazol-3-yl)acetyl]-methylamino]propanoic acid is sourced from PubChem (CID 60988386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).