methyl 3-(4-acetyloxyphenyl)-2-[[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]carbamoylamino]propanoate

C21H23N3O6 — CID 86742139

IUPACmethyl 3-(4-acetyloxyphenyl)-2-[[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]carbamoylamino]propanoate
SMILESCOC(=O)C(Cc1ccc(OC(C)=O)cc1)NC(=O)Nc1ccc(C(C)=NO)cc1
InChIInChI=1S/C21H23N3O6/c1-13(24-28)16-6-8-17(9-7-16)22-21(27)23-19(20(26)29-3)12-15-4-10-18(11-5-15)30-14(2)25/h4-11,19,28H,12H2,1-3H3,(H2,22,23,27)
InChIKeyTUPICCSREQAQFE-UHFFFAOYSA-N
MW413.43 g/mol
LogP2.72
Rot. Bonds7

About methyl 3-(4-acetyloxyphenyl)-2-[[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]carbamoylamino]propanoate

methyl 3-(4-acetyloxyphenyl)-2-[[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]carbamoylamino]propanoate (PubChem CID 86742139) has the molecular formula C21H23N3O6 and a molecular weight of 413.43 g/mol. Its IUPAC name is methyl 3-(4-acetyloxyphenyl)-2-[[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]carbamoylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-(4-acetyloxyphenyl)-2-[[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]carbamoylamino]propanoate
PubChem CID86742139
Molecular FormulaC21H23N3O6
Molecular Weight413.43 g/mol
Exact Mass413.16
IUPAC Namemethyl 3-(4-acetyloxyphenyl)-2-[[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]carbamoylamino]propanoate
SMILESCOC(=O)C(Cc1ccc(OC(C)=O)cc1)NC(=O)Nc1ccc(C(C)=NO)cc1
InChIInChI=1S/C21H23N3O6/c1-13(24-28)16-6-8-17(9-7-16)22-21(27)23-19(20(26)29-3)12-15-4-10-18(11-5-15)30-14(2)25/h4-11,19,28H,12H2,1-3H3,(H2,22,23,27)
InChIKeyTUPICCSREQAQFE-UHFFFAOYSA-N
XLogP2.72
TPSA126.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-acetamido-3-(4-acetyloxyphenyl)propanoate
CID 11818302
methyl (2R)-2-[(4-benzoylphenyl)carbamoylamino]-3-naphthalen-2-ylpropanoate
CID 149490898
methyl 2-[[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]carbamoylamino]-5-phenylpent-4-enoate
CID 88614654
methyl (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(4-acetyloxyphenyl)propanoate
CID 102368941
methyl 3-acetyloxy-2-[(4-carbamoylphenyl)carbamoylamino]propanoate
CID 70431627
(2S)-2-[[(2S)-3-(4-acetamidophenyl)-2-[(4-methylbenzoyl)amino]propanoyl]amino]-3-(4-acetyloxyphenyl)propanoic acid
CID 141124203
methyl (2S)-2-acetamido-3-(4-methoxyphenyl)propanoate
CID 6950955
3-(4-acetyloxyphenyl)-2-(methylamino)propanoic acid
CID 118137398
methyl (2S)-2-[(4-acetylphenyl)carbamoylamino]-4-methylsulfanylbutanoate
CID 663754
methyl (2R)-2-[(3,4-dichlorophenyl)carbamoylamino]-3-phenylpropanoate
CID 6588185
[4-[[4-[[4-[(4-acetyloxybenzoyl)amino]phenyl]methyl]phenyl]carbamoyl]phenyl] acetate
CID 10324446
methyl (2R)-2-[(4-acetyloxybenzoyl)amino]-4-methylpentanoate
CID 1121981

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-acetyloxyphenyl)-2-[[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]carbamoylamino]propanoate?
The IUPAC name of methyl 3-(4-acetyloxyphenyl)-2-[[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]carbamoylamino]propanoate (CID 86742139) is methyl 3-(4-acetyloxyphenyl)-2-[[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]carbamoylamino]propanoate.
What is the SMILES notation for methyl 3-(4-acetyloxyphenyl)-2-[[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]carbamoylamino]propanoate?
The canonical SMILES for methyl 3-(4-acetyloxyphenyl)-2-[[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]carbamoylamino]propanoate is COC(=O)C(Cc1ccc(OC(C)=O)cc1)NC(=O)Nc1ccc(C(C)=NO)cc1.
What is the InChIKey of methyl 3-(4-acetyloxyphenyl)-2-[[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]carbamoylamino]propanoate?
The InChIKey is TUPICCSREQAQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6/c1-13(24-28)16-6-8-17(9-7-16)22-21(27)23-19(20(26)29-3)12-15-4-10-18(11-5-15)30-14(2)25/h4-11,19,28H,12H2,1-3H3,(H2,22,23,27).
What are the key properties of methyl 3-(4-acetyloxyphenyl)-2-[[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]carbamoylamino]propanoate?
methyl 3-(4-acetyloxyphenyl)-2-[[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]carbamoylamino]propanoate has a molecular weight of 413.43 g/mol, XLogP of 2.72, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-acetyloxyphenyl)-2-[[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]carbamoylamino]propanoate is sourced from PubChem (CID 86742139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).