2-amino-3-[(2-methyl-1,3-benzoxazol-6-yl)amino]-3-oxopropanoic acid

C11H11N3O4 — CID 115179128

IUPAC2-amino-3-[(2-methyl-1,3-benzoxazol-6-yl)amino]-3-oxopropanoic acid
SMILESCc1nc2ccc(NC(=O)C(N)C(=O)O)cc2o1
InChIInChI=1S/C11H11N3O4/c1-5-13-7-3-2-6(4-8(7)18-5)14-10(15)9(12)11(16)17/h2-4,9H,12H2,1H3,(H,14,15)(H,16,17)
InChIKeyHMNILSOTCFUVOW-UHFFFAOYSA-N
MW249.23 g/mol
LogP0.49
Rot. Bonds3

About 2-amino-3-[(2-methyl-1,3-benzoxazol-6-yl)amino]-3-oxopropanoic acid

2-amino-3-[(2-methyl-1,3-benzoxazol-6-yl)amino]-3-oxopropanoic acid (PubChem CID 115179128) has the molecular formula C11H11N3O4 and a molecular weight of 249.23 g/mol. Its IUPAC name is 2-amino-3-[(2-methyl-1,3-benzoxazol-6-yl)amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name2-amino-3-[(2-methyl-1,3-benzoxazol-6-yl)amino]-3-oxopropanoic acid
PubChem CID115179128
Molecular FormulaC11H11N3O4
Molecular Weight249.23 g/mol
Exact Mass249.07
IUPAC Name2-amino-3-[(2-methyl-1,3-benzoxazol-6-yl)amino]-3-oxopropanoic acid
SMILESCc1nc2ccc(NC(=O)C(N)C(=O)O)cc2o1
InChIInChI=1S/C11H11N3O4/c1-5-13-7-3-2-6(4-8(7)18-5)14-10(15)9(12)11(16)17/h2-4,9H,12H2,1H3,(H,14,15)(H,16,17)
InChIKeyHMNILSOTCFUVOW-UHFFFAOYSA-N
XLogP0.49
TPSA118.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-N-(2-methyl-1,3-benzoxazol-6-yl)propanamide;dihydrochloride
CID 119842889
2-hydroxy-N-(2-methyl-1,3-benzoxazol-6-yl)-2-phenylacetamide
CID 111536513
N-(2-methyl-1,3-benzoxazol-6-yl)carbamoyl bromide
CID 115193310
2-methyl-3-(methylamino)-N-(2-methyl-1,3-benzoxazol-6-yl)propanamide;dihydrochloride
CID 119842897
2,2-dimethyl-3-[(2-methyl-1,3-benzoxazol-6-yl)amino]-3-oxopropanoic acid
CID 115163948
2-amino-N-(2-methyl-1,3-benzoxazol-5-yl)propanamide
CID 61274155
(2S)-2-amino-3-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)butanamide
CID 61274361
3-amino-2-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)butanamide;dihydrochloride
CID 120502568
3,3,3-trifluoro-N-(2-methyl-1,3-benzoxazol-6-yl)propanamide
CID 86924240
2-bromo-N-(2-methyl-1,3-benzoxazol-5-yl)propanamide
CID 107903105
5-[(2-methyl-1,3-benzoxazol-6-yl)amino]-5-oxopentanoic acid
CID 115163815
2-[(2-methyl-1,3-benzoxazol-6-yl)carbamoyl]cyclobutane-1-carboxylic acid
CID 120974727

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(2-methyl-1,3-benzoxazol-6-yl)amino]-3-oxopropanoic acid?
The IUPAC name of 2-amino-3-[(2-methyl-1,3-benzoxazol-6-yl)amino]-3-oxopropanoic acid (CID 115179128) is 2-amino-3-[(2-methyl-1,3-benzoxazol-6-yl)amino]-3-oxopropanoic acid.
What is the SMILES notation for 2-amino-3-[(2-methyl-1,3-benzoxazol-6-yl)amino]-3-oxopropanoic acid?
The canonical SMILES for 2-amino-3-[(2-methyl-1,3-benzoxazol-6-yl)amino]-3-oxopropanoic acid is Cc1nc2ccc(NC(=O)C(N)C(=O)O)cc2o1.
What is the InChIKey of 2-amino-3-[(2-methyl-1,3-benzoxazol-6-yl)amino]-3-oxopropanoic acid?
The InChIKey is HMNILSOTCFUVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4/c1-5-13-7-3-2-6(4-8(7)18-5)14-10(15)9(12)11(16)17/h2-4,9H,12H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-amino-3-[(2-methyl-1,3-benzoxazol-6-yl)amino]-3-oxopropanoic acid?
2-amino-3-[(2-methyl-1,3-benzoxazol-6-yl)amino]-3-oxopropanoic acid has a molecular weight of 249.23 g/mol, XLogP of 0.49, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(2-methyl-1,3-benzoxazol-6-yl)amino]-3-oxopropanoic acid is sourced from PubChem (CID 115179128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).