2-[[2-(1,2-benzoxazol-3-yl)acetyl]-ethylamino]acetic acid

C13H14N2O4 — CID 54901072

IUPAC2-[[2-(1,2-benzoxazol-3-yl)acetyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C(=O)Cc1noc2ccccc12
InChIInChI=1S/C13H14N2O4/c1-2-15(8-13(17)18)12(16)7-10-9-5-3-4-6-11(9)19-14-10/h3-6H,2,7-8H2,1H3,(H,17,18)
InChIKeyJWJVIUBCPBMMON-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.30
Rot. Bonds5

About 2-[[2-(1,2-benzoxazol-3-yl)acetyl]-ethylamino]acetic acid

2-[[2-(1,2-benzoxazol-3-yl)acetyl]-ethylamino]acetic acid (PubChem CID 54901072) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 2-[[2-(1,2-benzoxazol-3-yl)acetyl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(1,2-benzoxazol-3-yl)acetyl]-ethylamino]acetic acid
PubChem CID54901072
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name2-[[2-(1,2-benzoxazol-3-yl)acetyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C(=O)Cc1noc2ccccc12
InChIInChI=1S/C13H14N2O4/c1-2-15(8-13(17)18)12(16)7-10-9-5-3-4-6-11(9)19-14-10/h3-6H,2,7-8H2,1H3,(H,17,18)
InChIKeyJWJVIUBCPBMMON-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 ≤ 500262.26
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(1,2-benzoxazol-3-yl)acetyl]-butan-2-ylamino]acetic acid
CID 60828052
2-(1,2-benzoxazol-3-yl)-N,N-bis(2-methoxyethyl)acetamide
CID 86907964
3-[[2-(1,2-benzoxazol-3-yl)acetyl]-methylamino]propanoic acid
CID 60988386
2-(1,2-benzoxazol-3-yl)-N-butyl-N-(2-chloroethyl)acetamide
CID 63391205
2-(1,2-benzoxazol-3-yl)-N-benzyl-N-methylacetamide
CID 22519666
2-(1,2-benzoxazol-3-yl)-N-benzyl-N-(2-hydroxyethyl)acetamide
CID 78855126
2-(1,2-benzoxazol-3-yl)-N-(1-hydroxypropan-2-yl)-N-methylacetamide
CID 113337577
N-(azetidin-3-yl)-2-(1,2-benzoxazol-3-yl)-N-ethylacetamide
CID 66182098
N-(1-aminopropan-2-yl)-2-(1,2-benzoxazol-3-yl)-N-methylacetamide
CID 119585056
N-(2-aminoethyl)-2-(1,2-benzoxazol-3-yl)-N-(2-phenylethyl)acetamide
CID 120885988
2-(1,2-benzoxazol-3-yl)-N-(2-hydroxyethyl)-N-(2-methoxyethyl)acetamide
CID 115772705
2-(1,2-benzoxazol-3-yl)-N-(2-hydroxyethyl)-N-propan-2-ylacetamide
CID 43572973

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,2-benzoxazol-3-yl)acetyl]-ethylamino]acetic acid?
The IUPAC name of 2-[[2-(1,2-benzoxazol-3-yl)acetyl]-ethylamino]acetic acid (CID 54901072) is 2-[[2-(1,2-benzoxazol-3-yl)acetyl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[2-(1,2-benzoxazol-3-yl)acetyl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[2-(1,2-benzoxazol-3-yl)acetyl]-ethylamino]acetic acid is CCN(CC(=O)O)C(=O)Cc1noc2ccccc12.
What is the InChIKey of 2-[[2-(1,2-benzoxazol-3-yl)acetyl]-ethylamino]acetic acid?
The InChIKey is JWJVIUBCPBMMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-2-15(8-13(17)18)12(16)7-10-9-5-3-4-6-11(9)19-14-10/h3-6H,2,7-8H2,1H3,(H,17,18).
What are the key properties of 2-[[2-(1,2-benzoxazol-3-yl)acetyl]-ethylamino]acetic acid?
2-[[2-(1,2-benzoxazol-3-yl)acetyl]-ethylamino]acetic acid has a molecular weight of 262.26 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 2-[[2-(1,2-benzoxazol-3-yl)acetyl]-ethylamino]acetic acid is sourced from PubChem (CID 54901072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).