2-(1,3-benzoxazol-2-ylsulfanyl)-4-(methylamino)-4-oxobutanoic acid;zinc

C12H12N2O4SZn — CID 70410928

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-4-(methylamino)-4-oxobutanoic acid;zinc
SMILESCNC(=O)CC(Sc1nc2ccccc2o1)C(=O)O.[Zn]
InChIInChI=1S/C12H12N2O4S.Zn/c1-13-10(15)6-9(11(16)17)19-12-14-7-4-2-3-5-8(7)18-12;/h2-5,9H,6H2,1H3,(H,13,15)(H,16,17);
InChIKeyJMYLLPLTVDIPPI-UHFFFAOYSA-N
MW345.70 g/mol
LogP1.51
Rot. Bonds5

About 2-(1,3-benzoxazol-2-ylsulfanyl)-4-(methylamino)-4-oxobutanoic acid;zinc

2-(1,3-benzoxazol-2-ylsulfanyl)-4-(methylamino)-4-oxobutanoic acid;zinc (PubChem CID 70410928) has the molecular formula C12H12N2O4SZn and a molecular weight of 345.70 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-4-(methylamino)-4-oxobutanoic acid;zinc.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-4-(methylamino)-4-oxobutanoic acid;zinc
PubChem CID70410928
Molecular FormulaC12H12N2O4SZn
Molecular Weight345.70 g/mol
Exact Mass343.98
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-4-(methylamino)-4-oxobutanoic acid;zinc
SMILESCNC(=O)CC(Sc1nc2ccccc2o1)C(=O)O.[Zn]
InChIInChI=1S/C12H12N2O4S.Zn/c1-13-10(15)6-9(11(16)17)19-12-14-7-4-2-3-5-8(7)18-12;/h2-5,9H,6H2,1H3,(H,13,15)(H,16,17);
InChIKeyJMYLLPLTVDIPPI-UHFFFAOYSA-N
XLogP1.51
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.70
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(1,3-benzoxazol-2-ylsulfanyl)-4-(methylamino)-4-oxobutanoic acid;zinc 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

(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)propanoic acid
CID 1132680
2-(1,3-benzoxazol-2-ylsulfanyl)-2-phenylacetic acid
CID 3769169
[1-(1,3-benzoxazol-2-ylsulfanyl)-1-carboxyoxybutan-2-yl] hydrogen carbonate
CID 70459442
2-(1,3-benzoxazol-2-ylsulfanyl)-N-methyl-2-phenylethanamine
CID 62578943
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpropanamide
CID 9414816
(2R)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-propylpropanamide
CID 26733168
2-(1,3-benzoxazol-2-ylsulfanyl)-N-naphthalen-1-ylbutanamide
CID 2891403
(2R)-2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid
CID 79009461
3-(1,3-benzoxazol-2-ylsulfanyl)-2-chloropropanoic acid
CID 3108359
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3,4-dimethylphenyl)butanamide
CID 23743056
4-(1,3-benzoxazol-2-ylsulfanyl)-2-(ethylamino)-2-methylpentanoic acid
CID 64711271
4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid
CID 81064879

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-4-(methylamino)-4-oxobutanoic acid;zinc?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-4-(methylamino)-4-oxobutanoic acid;zinc (CID 70410928) is 2-(1,3-benzoxazol-2-ylsulfanyl)-4-(methylamino)-4-oxobutanoic acid;zinc.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-4-(methylamino)-4-oxobutanoic acid;zinc?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-4-(methylamino)-4-oxobutanoic acid;zinc is CNC(=O)CC(Sc1nc2ccccc2o1)C(=O)O.[Zn].
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-4-(methylamino)-4-oxobutanoic acid;zinc?
The InChIKey is JMYLLPLTVDIPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S.Zn/c1-13-10(15)6-9(11(16)17)19-12-14-7-4-2-3-5-8(7)18-12;/h2-5,9H,6H2,1H3,(H,13,15)(H,16,17);.
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-4-(methylamino)-4-oxobutanoic acid;zinc?
2-(1,3-benzoxazol-2-ylsulfanyl)-4-(methylamino)-4-oxobutanoic acid;zinc has a molecular weight of 345.70 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-4-(methylamino)-4-oxobutanoic acid;zinc is sourced from PubChem (CID 70410928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).