(Z)-2-amino-4-(2-amino-1,3-benzoxazol-5-yl)but-2-enoic acid

C11H11N3O3 — CID 155758856

IUPAC(Z)-2-amino-4-(2-amino-1,3-benzoxazol-5-yl)but-2-enoic acid
SMILESN/C(=C\Cc1ccc2oc(N)nc2c1)C(=O)O
InChIInChI=1S/C11H11N3O3/c12-7(10(15)16)3-1-6-2-4-9-8(5-6)14-11(13)17-9/h2-5H,1,12H2,(H2,13,14)(H,15,16)/b7-3-
InChIKeyWUZLDYRYZJOQLE-CLTKARDFSA-N
MW233.23 g/mol
LogP0.88
Rot. Bonds3

About (Z)-2-amino-4-(2-amino-1,3-benzoxazol-5-yl)but-2-enoic acid

(Z)-2-amino-4-(2-amino-1,3-benzoxazol-5-yl)but-2-enoic acid (PubChem CID 155758856) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is (Z)-2-amino-4-(2-amino-1,3-benzoxazol-5-yl)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-amino-4-(2-amino-1,3-benzoxazol-5-yl)but-2-enoic acid
PubChem CID155758856
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC Name(Z)-2-amino-4-(2-amino-1,3-benzoxazol-5-yl)but-2-enoic acid
SMILESN/C(=C\Cc1ccc2oc(N)nc2c1)C(=O)O
InChIInChI=1S/C11H11N3O3/c12-7(10(15)16)3-1-6-2-4-9-8(5-6)14-11(13)17-9/h2-5H,1,12H2,(H2,13,14)(H,15,16)/b7-3-
InChIKeyWUZLDYRYZJOQLE-CLTKARDFSA-N
XLogP0.88
TPSA115.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-2-amino-4-(2-amino-1,3-benzoxazol-5-yl)but-2-enoic 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

5-propyl-1,3-benzoxazol-2-amine
CID 62548389
3-(2-amino-1,3-benzoxazol-5-yl)-2,2-dimethylpropan-1-ol
CID 90787479
1-(2-amino-1,3-benzoxazol-5-yl)propan-1-one
CID 15750383
2-amino-1,3-benzoxazole-5-carbaldehyde
CID 75488501
5-(chloromethyl)-1,3-benzoxazole-2-carboxylic acid
CID 130786897
CID 89212359
CID 89212359
5-(2-methoxy-2-oxoethyl)-1,3-benzoxazole-2-carboxylic acid
CID 77231209
methyl 4-(2-amino-1,3-benzoxazol-5-yl)but-3-enoate
CID 170501070
5-(hydroxymethyl)-1,3-benzoxazole-2-carbonyl chloride
CID 131030463
2-(2-methyl-1,3-benzoxazol-5-yl)acetic acid
CID 1478196
2-bromo-1-[5-(bromomethyl)-1,3-benzoxazol-2-yl]ethanone
CID 131306787
methyl-[(2-methyl-1,3-benzoxazol-5-yl)methyl]carbamic acid
CID 115171032

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-4-(2-amino-1,3-benzoxazol-5-yl)but-2-enoic acid?
The IUPAC name of (Z)-2-amino-4-(2-amino-1,3-benzoxazol-5-yl)but-2-enoic acid (CID 155758856) is (Z)-2-amino-4-(2-amino-1,3-benzoxazol-5-yl)but-2-enoic acid.
What is the SMILES notation for (Z)-2-amino-4-(2-amino-1,3-benzoxazol-5-yl)but-2-enoic acid?
The canonical SMILES for (Z)-2-amino-4-(2-amino-1,3-benzoxazol-5-yl)but-2-enoic acid is N/C(=C\Cc1ccc2oc(N)nc2c1)C(=O)O.
What is the InChIKey of (Z)-2-amino-4-(2-amino-1,3-benzoxazol-5-yl)but-2-enoic acid?
The InChIKey is WUZLDYRYZJOQLE-CLTKARDFSA-N. The full InChI is InChI=1S/C11H11N3O3/c12-7(10(15)16)3-1-6-2-4-9-8(5-6)14-11(13)17-9/h2-5H,1,12H2,(H2,13,14)(H,15,16)/b7-3-.
What are the key properties of (Z)-2-amino-4-(2-amino-1,3-benzoxazol-5-yl)but-2-enoic acid?
(Z)-2-amino-4-(2-amino-1,3-benzoxazol-5-yl)but-2-enoic acid has a molecular weight of 233.23 g/mol, XLogP of 0.88, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-4-(2-amino-1,3-benzoxazol-5-yl)but-2-enoic acid is sourced from PubChem (CID 155758856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).