2-[4-(1,3-benzoxazol-2-yl)-2-(carboxymethoxy)-N-(carboxymethyl)-5-hydroxyanilino]acetic acid

C19H16N2O9 — CID 136723150

IUPAC2-[4-(1,3-benzoxazol-2-yl)-2-(carboxymethoxy)-N-(carboxymethyl)-5-hydroxyanilino]acetic acid
SMILESO=C(O)COc1cc(-c2nc3ccccc3o2)c(O)cc1N(CC(=O)O)CC(=O)O
InChIInChI=1S/C19H16N2O9/c22-13-6-12(21(7-16(23)24)8-17(25)26)15(29-9-18(27)28)5-10(13)19-20-11-3-1-2-4-14(11)30-19/h1-6,22H,7-9H2,(H,23,24)(H,25,26)(H,27,28)
InChIKeyRFZKVHIDLGZELP-UHFFFAOYSA-N
MW416.34 g/mol
LogP1.64
Rot. Bonds9

About 2-[4-(1,3-benzoxazol-2-yl)-2-(carboxymethoxy)-N-(carboxymethyl)-5-hydroxyanilino]acetic acid

2-[4-(1,3-benzoxazol-2-yl)-2-(carboxymethoxy)-N-(carboxymethyl)-5-hydroxyanilino]acetic acid (PubChem CID 136723150) has the molecular formula C19H16N2O9 and a molecular weight of 416.34 g/mol. Its IUPAC name is 2-[4-(1,3-benzoxazol-2-yl)-2-(carboxymethoxy)-N-(carboxymethyl)-5-hydroxyanilino]acetic acid.

Molecular Properties

Compound Name2-[4-(1,3-benzoxazol-2-yl)-2-(carboxymethoxy)-N-(carboxymethyl)-5-hydroxyanilino]acetic acid
PubChem CID136723150
Molecular FormulaC19H16N2O9
Molecular Weight416.34 g/mol
Exact Mass416.09
IUPAC Name2-[4-(1,3-benzoxazol-2-yl)-2-(carboxymethoxy)-N-(carboxymethyl)-5-hydroxyanilino]acetic acid
SMILESO=C(O)COc1cc(-c2nc3ccccc3o2)c(O)cc1N(CC(=O)O)CC(=O)O
InChIInChI=1S/C19H16N2O9/c22-13-6-12(21(7-16(23)24)8-17(25)26)15(29-9-18(27)28)5-10(13)19-20-11-3-1-2-4-14(11)30-19/h1-6,22H,7-9H2,(H,23,24)(H,25,26)(H,27,28)
InChIKeyRFZKVHIDLGZELP-UHFFFAOYSA-N
XLogP1.64
TPSA170.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.34
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[4-(1,3-benzoxazol-2-yl)-2-(carboxymethoxy)-N-(carboxymethyl)-5-hydroxyanilino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(1,3-benzoxazol-2-yl)phenoxy]acetic acid
CID 67428033
2-[2-(1,3-benzoxazol-2-yl)-4-(3-methylbutanoylamino)phenoxy]acetic acid
CID 28691751
2-[2-(1,3-benzoxazol-2-yl)-4-[(4-methylbenzoyl)amino]phenoxy]acetic acid
CID 28691918
2-[2-(1,3-benzoxazol-2-yl)-5-[(4-tert-butylbenzoyl)amino]phenoxy]acetic acid
CID 28692249
bis(3-(1,3-benzoxazol-2-yl)naphthalen-2-ol);zinc
CID 153426801
N-[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-2-phenoxyacetamide
CID 1123594
4-(1,3-benzoxazol-2-yl)-2,5-dihydroxybenzoyl chloride
CID 136740250
bis(2-(1,3-benzoxazol-2-yl)phenol);oxovanadium
CID 162253412
bis(2-(1,3-benzoxazol-2-yl)phenol);ytterbium
CID 157356181
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-2-(4-chloro-2-methylphenoxy)acetamide
CID 2282003
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]formamide
CID 136600254
N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-2-phenoxyacetamide
CID 1207653

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzoxazol-2-yl)-2-(carboxymethoxy)-N-(carboxymethyl)-5-hydroxyanilino]acetic acid?
The IUPAC name of 2-[4-(1,3-benzoxazol-2-yl)-2-(carboxymethoxy)-N-(carboxymethyl)-5-hydroxyanilino]acetic acid (CID 136723150) is 2-[4-(1,3-benzoxazol-2-yl)-2-(carboxymethoxy)-N-(carboxymethyl)-5-hydroxyanilino]acetic acid.
What is the SMILES notation for 2-[4-(1,3-benzoxazol-2-yl)-2-(carboxymethoxy)-N-(carboxymethyl)-5-hydroxyanilino]acetic acid?
The canonical SMILES for 2-[4-(1,3-benzoxazol-2-yl)-2-(carboxymethoxy)-N-(carboxymethyl)-5-hydroxyanilino]acetic acid is O=C(O)COc1cc(-c2nc3ccccc3o2)c(O)cc1N(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[4-(1,3-benzoxazol-2-yl)-2-(carboxymethoxy)-N-(carboxymethyl)-5-hydroxyanilino]acetic acid?
The InChIKey is RFZKVHIDLGZELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O9/c22-13-6-12(21(7-16(23)24)8-17(25)26)15(29-9-18(27)28)5-10(13)19-20-11-3-1-2-4-14(11)30-19/h1-6,22H,7-9H2,(H,23,24)(H,25,26)(H,27,28).
What are the key properties of 2-[4-(1,3-benzoxazol-2-yl)-2-(carboxymethoxy)-N-(carboxymethyl)-5-hydroxyanilino]acetic acid?
2-[4-(1,3-benzoxazol-2-yl)-2-(carboxymethoxy)-N-(carboxymethyl)-5-hydroxyanilino]acetic acid has a molecular weight of 416.34 g/mol, XLogP of 1.64, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzoxazol-2-yl)-2-(carboxymethoxy)-N-(carboxymethyl)-5-hydroxyanilino]acetic acid is sourced from PubChem (CID 136723150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).