methyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[(E)-(methylhydrazinylidene)methyl]phenyl]propanoate

C17H25N3O5 — CID 172954496

IUPACmethyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[(E)-(methylhydrazinylidene)methyl]phenyl]propanoate
SMILESCN/N=C/c1ccc(CC(C(=O)OC)N(O)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H25N3O5/c1-17(2,3)25-16(22)20(23)14(15(21)24-5)10-12-6-8-13(9-7-12)11-19-18-4/h6-9,11,14,18,23H,10H2,1-5H3/b19-11+
InChIKeyCFIULFPGXWWDGJ-YBFXNURJSA-N
MW351.40 g/mol
LogP1.95
Rot. Bonds6

About methyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[(E)-(methylhydrazinylidene)methyl]phenyl]propanoate

methyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[(E)-(methylhydrazinylidene)methyl]phenyl]propanoate (PubChem CID 172954496) has the molecular formula C17H25N3O5 and a molecular weight of 351.40 g/mol. Its IUPAC name is methyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[(E)-(methylhydrazinylidene)methyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[(E)-(methylhydrazinylidene)methyl]phenyl]propanoate
PubChem CID172954496
Molecular FormulaC17H25N3O5
Molecular Weight351.40 g/mol
Exact Mass351.18
IUPAC Namemethyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[(E)-(methylhydrazinylidene)methyl]phenyl]propanoate
SMILESCN/N=C/c1ccc(CC(C(=O)OC)N(O)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H25N3O5/c1-17(2,3)25-16(22)20(23)14(15(21)24-5)10-12-6-8-13(9-7-12)11-19-18-4/h6-9,11,14,18,23H,10H2,1-5H3/b19-11+
InChIKeyCFIULFPGXWWDGJ-YBFXNURJSA-N
XLogP1.95
TPSA100.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[(E)-(methylhydrazinylidene)methyl]phenyl]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 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate
CID 73236163
methyl (2S)-2-[1-bromoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 67061078
(2S)-3-(4-tert-butylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;methane;methyl (2S)-3-(4-tert-butylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 160621440
methyl (2S)-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
CID 67423761
methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-[methyl(prop-2-enoxycarbonyl)amino]propanoate
CID 154928797
methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(3-oxopentanoyl)phenyl]propanoate
CID 147619536
trifluoro-[[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]boranuide
CID 154709711
tert-butyl (2S)-3-(4-fluorophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 139916700
methyl 2-methyl-3-[4-(2-oxopropyliminomethyl)phenyl]propanoate
CID 58271847
3-(4-aminophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 175152142
methyl (2S)-3-[4-[hydroxy(oxido)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 122626265
(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 54499711

Frequently Asked Questions

What is the IUPAC name of methyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[(E)-(methylhydrazinylidene)methyl]phenyl]propanoate?
The IUPAC name of methyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[(E)-(methylhydrazinylidene)methyl]phenyl]propanoate (CID 172954496) is methyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[(E)-(methylhydrazinylidene)methyl]phenyl]propanoate.
What is the SMILES notation for methyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[(E)-(methylhydrazinylidene)methyl]phenyl]propanoate?
The canonical SMILES for methyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[(E)-(methylhydrazinylidene)methyl]phenyl]propanoate is CN/N=C/c1ccc(CC(C(=O)OC)N(O)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of methyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[(E)-(methylhydrazinylidene)methyl]phenyl]propanoate?
The InChIKey is CFIULFPGXWWDGJ-YBFXNURJSA-N. The full InChI is InChI=1S/C17H25N3O5/c1-17(2,3)25-16(22)20(23)14(15(21)24-5)10-12-6-8-13(9-7-12)11-19-18-4/h6-9,11,14,18,23H,10H2,1-5H3/b19-11+.
What are the key properties of methyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[(E)-(methylhydrazinylidene)methyl]phenyl]propanoate?
methyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[(E)-(methylhydrazinylidene)methyl]phenyl]propanoate has a molecular weight of 351.40 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[(E)-(methylhydrazinylidene)methyl]phenyl]propanoate is sourced from PubChem (CID 172954496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).