methyl 2-[(2-acetyloxy-4-azidobenzoyl)amino]-3-hydroxybutanoate

C14H16N4O6 — CID 90333151

IUPACmethyl 2-[(2-acetyloxy-4-azidobenzoyl)amino]-3-hydroxybutanoate
SMILESCOC(=O)C(NC(=O)c1ccc(N=[N+]=[N-])cc1OC(C)=O)C(C)O
InChIInChI=1S/C14H16N4O6/c1-7(19)12(14(22)23-3)16-13(21)10-5-4-9(17-18-15)6-11(10)24-8(2)20/h4-7,12,19H,1-3H3,(H,16,21)
InChIKeySGRPYXSHDKFHRM-UHFFFAOYSA-N
MW336.30 g/mol
LogP1.21
Rot. Bonds6

About methyl 2-[(2-acetyloxy-4-azidobenzoyl)amino]-3-hydroxybutanoate

methyl 2-[(2-acetyloxy-4-azidobenzoyl)amino]-3-hydroxybutanoate (PubChem CID 90333151) has the molecular formula C14H16N4O6 and a molecular weight of 336.30 g/mol. Its IUPAC name is methyl 2-[(2-acetyloxy-4-azidobenzoyl)amino]-3-hydroxybutanoate.

Molecular Properties

Compound Namemethyl 2-[(2-acetyloxy-4-azidobenzoyl)amino]-3-hydroxybutanoate
PubChem CID90333151
Molecular FormulaC14H16N4O6
Molecular Weight336.30 g/mol
Exact Mass336.11
IUPAC Namemethyl 2-[(2-acetyloxy-4-azidobenzoyl)amino]-3-hydroxybutanoate
SMILESCOC(=O)C(NC(=O)c1ccc(N=[N+]=[N-])cc1OC(C)=O)C(C)O
InChIInChI=1S/C14H16N4O6/c1-7(19)12(14(22)23-3)16-13(21)10-5-4-9(17-18-15)6-11(10)24-8(2)20/h4-7,12,19H,1-3H3,(H,16,21)
InChIKeySGRPYXSHDKFHRM-UHFFFAOYSA-N
XLogP1.21
TPSA150.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.30
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze methyl 2-[(2-acetyloxy-4-azidobenzoyl)amino]-3-hydroxybutanoate 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,3R)-2-[(4-azido-2-hydroxybenzoyl)amino]-3-hydroxybutanoic acid
CID 90332849
methyl (2S,3R)-3-hydroxy-2-[(2-phenylmethoxybenzoyl)amino]butanoate
CID 70238242
N-(5-azido-2-methoxyphenyl)acetamide
CID 151085292
methyl 2-[(2-azido-4-chlorobenzoyl)amino]propanoate
CID 138737748
(4-azido-2-pyridinyl) acetate
CID 150101306
methyl 3-hydroxy-2-[(4-hydroxy-3,5-dimethylbenzoyl)amino]butanoate
CID 18734716
N-[(2S)-1-hydrazinyl-3-hydroxy-1-oxobutan-2-yl]-2,4-dimethoxybenzamide
CID 10613930
methyl (2S,3S)-2-[(3,5-dichlorobenzoyl)amino]-3-hydroxybutanoate
CID 124571933
methyl (2S,3R)-3-hydroxy-2-[(4-methoxybenzoyl)amino]butanoate
CID 11230931
methyl 2-[(3,5-dimethoxybenzoyl)amino]-3-hydroxybutanoate
CID 85159268
methyl (2R,3R)-2-acetamido-3-hydroxybutanoate
CID 92981459
methyl 2-[(2,5-dibromobenzoyl)amino]-3-methylbutanoate
CID 114370220

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-acetyloxy-4-azidobenzoyl)amino]-3-hydroxybutanoate?
The IUPAC name of methyl 2-[(2-acetyloxy-4-azidobenzoyl)amino]-3-hydroxybutanoate (CID 90333151) is methyl 2-[(2-acetyloxy-4-azidobenzoyl)amino]-3-hydroxybutanoate.
What is the SMILES notation for methyl 2-[(2-acetyloxy-4-azidobenzoyl)amino]-3-hydroxybutanoate?
The canonical SMILES for methyl 2-[(2-acetyloxy-4-azidobenzoyl)amino]-3-hydroxybutanoate is COC(=O)C(NC(=O)c1ccc(N=[N+]=[N-])cc1OC(C)=O)C(C)O.
What is the InChIKey of methyl 2-[(2-acetyloxy-4-azidobenzoyl)amino]-3-hydroxybutanoate?
The InChIKey is SGRPYXSHDKFHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O6/c1-7(19)12(14(22)23-3)16-13(21)10-5-4-9(17-18-15)6-11(10)24-8(2)20/h4-7,12,19H,1-3H3,(H,16,21).
What are the key properties of methyl 2-[(2-acetyloxy-4-azidobenzoyl)amino]-3-hydroxybutanoate?
methyl 2-[(2-acetyloxy-4-azidobenzoyl)amino]-3-hydroxybutanoate has a molecular weight of 336.30 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-acetyloxy-4-azidobenzoyl)amino]-3-hydroxybutanoate is sourced from PubChem (CID 90333151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).