methyl 3-[4-(1-acetyloxy-3-hydroxypropan-2-yl)oxyphenyl]-2-[(2-azido-3-methylbutanoyl)amino]propanoate

C20H28N4O7 — CID 76593667

IUPACmethyl 3-[4-(1-acetyloxy-3-hydroxypropan-2-yl)oxyphenyl]-2-[(2-azido-3-methylbutanoyl)amino]propanoate
SMILESCOC(=O)C(Cc1ccc(OC(CO)COC(C)=O)cc1)NC(=O)C(N=[N+]=[N-])C(C)C
InChIInChI=1S/C20H28N4O7/c1-12(2)18(23-24-21)19(27)22-17(20(28)29-4)9-14-5-7-15(8-6-14)31-16(10-25)11-30-13(3)26/h5-8,12,16-18,25H,9-11H2,1-4H3,(H,22,27)
InChIKeyZUYIBGXFFVNXGG-UHFFFAOYSA-N
MW436.47 g/mol
LogP1.52
Rot. Bonds12

About methyl 3-[4-(1-acetyloxy-3-hydroxypropan-2-yl)oxyphenyl]-2-[(2-azido-3-methylbutanoyl)amino]propanoate

methyl 3-[4-(1-acetyloxy-3-hydroxypropan-2-yl)oxyphenyl]-2-[(2-azido-3-methylbutanoyl)amino]propanoate (PubChem CID 76593667) has the molecular formula C20H28N4O7 and a molecular weight of 436.47 g/mol. Its IUPAC name is methyl 3-[4-(1-acetyloxy-3-hydroxypropan-2-yl)oxyphenyl]-2-[(2-azido-3-methylbutanoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(1-acetyloxy-3-hydroxypropan-2-yl)oxyphenyl]-2-[(2-azido-3-methylbutanoyl)amino]propanoate
PubChem CID76593667
Molecular FormulaC20H28N4O7
Molecular Weight436.47 g/mol
Exact Mass436.20
IUPAC Namemethyl 3-[4-(1-acetyloxy-3-hydroxypropan-2-yl)oxyphenyl]-2-[(2-azido-3-methylbutanoyl)amino]propanoate
SMILESCOC(=O)C(Cc1ccc(OC(CO)COC(C)=O)cc1)NC(=O)C(N=[N+]=[N-])C(C)C
InChIInChI=1S/C20H28N4O7/c1-12(2)18(23-24-21)19(27)22-17(20(28)29-4)9-14-5-7-15(8-6-14)31-16(10-25)11-30-13(3)26/h5-8,12,16-18,25H,9-11H2,1-4H3,(H,22,27)
InChIKeyZUYIBGXFFVNXGG-UHFFFAOYSA-N
XLogP1.52
TPSA159.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze methyl 3-[4-(1-acetyloxy-3-hydroxypropan-2-yl)oxyphenyl]-2-[(2-azido-3-methylbutanoyl)amino]propanoate 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

methyl (2S)-2-[[(2R)-2-azido-3-methylbutanoyl]amino]-3-(4-propoxyphenyl)propanoate
CID 59552634
methyl 2-azido-3-(4-methoxyphenyl)propanoate
CID 10444067
methyl (2R)-2-acetamido-3-(4-acetyloxyphenyl)propanoate
CID 11818302
methyl (2S)-2-acetamido-3-(4-methoxyphenyl)propanoate
CID 6950955
methyl (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(4-acetyloxyphenyl)propanoate
CID 102368941
methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoate
CID 132534792
methyl (2R)-2-(2,2-dimethylpropanoylamino)-3-(4-methoxyphenyl)propanoate
CID 175334706
methyl (2R)-3-(4-methoxyphenyl)-2-(methylamino)propanoate
CID 10889521
methyl (2S)-2-(hydroxyamino)-3-(4-methoxyphenyl)propanoate
CID 10955237
methyl (2S)-2-[(2-azidoacetyl)amino]-3-[4-(2-fluoroethoxy)phenyl]propanoate
CID 59552700
2-[[(2S)-2-azido-3-methylbutanoyl]amino]-4-[4-[2-(hydroxymethyl)-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]butanoic acid
CID 175266035
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(1-acetyloxy-3-hydroxypropan-2-yl)oxyphenyl]-2-[(2-azido-3-methylbutanoyl)amino]propanoate?
The IUPAC name of methyl 3-[4-(1-acetyloxy-3-hydroxypropan-2-yl)oxyphenyl]-2-[(2-azido-3-methylbutanoyl)amino]propanoate (CID 76593667) is methyl 3-[4-(1-acetyloxy-3-hydroxypropan-2-yl)oxyphenyl]-2-[(2-azido-3-methylbutanoyl)amino]propanoate.
What is the SMILES notation for methyl 3-[4-(1-acetyloxy-3-hydroxypropan-2-yl)oxyphenyl]-2-[(2-azido-3-methylbutanoyl)amino]propanoate?
The canonical SMILES for methyl 3-[4-(1-acetyloxy-3-hydroxypropan-2-yl)oxyphenyl]-2-[(2-azido-3-methylbutanoyl)amino]propanoate is COC(=O)C(Cc1ccc(OC(CO)COC(C)=O)cc1)NC(=O)C(N=[N+]=[N-])C(C)C.
What is the InChIKey of methyl 3-[4-(1-acetyloxy-3-hydroxypropan-2-yl)oxyphenyl]-2-[(2-azido-3-methylbutanoyl)amino]propanoate?
The InChIKey is ZUYIBGXFFVNXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O7/c1-12(2)18(23-24-21)19(27)22-17(20(28)29-4)9-14-5-7-15(8-6-14)31-16(10-25)11-30-13(3)26/h5-8,12,16-18,25H,9-11H2,1-4H3,(H,22,27).
What are the key properties of methyl 3-[4-(1-acetyloxy-3-hydroxypropan-2-yl)oxyphenyl]-2-[(2-azido-3-methylbutanoyl)amino]propanoate?
methyl 3-[4-(1-acetyloxy-3-hydroxypropan-2-yl)oxyphenyl]-2-[(2-azido-3-methylbutanoyl)amino]propanoate has a molecular weight of 436.47 g/mol, XLogP of 1.52, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(1-acetyloxy-3-hydroxypropan-2-yl)oxyphenyl]-2-[(2-azido-3-methylbutanoyl)amino]propanoate is sourced from PubChem (CID 76593667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).