methyl 4-[[[(2R,3R)-2-acetyloxy-3-(1-hydroxyethoxy)-4-oxo-4-(4-phenoxyanilino)butanoyl]amino]methyl]benzoate

C29H30N2O9 — CID 134422478

IUPACmethyl 4-[[[(2R,3R)-2-acetyloxy-3-(1-hydroxyethoxy)-4-oxo-4-(4-phenoxyanilino)butanoyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)[C@H](OC(C)=O)[C@@H](OC(C)O)C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C29H30N2O9/c1-18(32)38-25(27(34)30-17-20-9-11-21(12-10-20)29(36)37-3)26(39-19(2)33)28(35)31-22-13-15-24(16-14-22)40-23-7-5-4-6-8-23/h4-16,19,25-26,33H,17H2,1-3H3,(H,30,34)(H,31,35)/t19?,25-,26-/m1/s1
InChIKeyLEKYPLZYNBOGAY-VTFDQJKESA-N
MW550.56 g/mol
LogP3.18
Rot. Bonds12

About methyl 4-[[[(2R,3R)-2-acetyloxy-3-(1-hydroxyethoxy)-4-oxo-4-(4-phenoxyanilino)butanoyl]amino]methyl]benzoate

methyl 4-[[[(2R,3R)-2-acetyloxy-3-(1-hydroxyethoxy)-4-oxo-4-(4-phenoxyanilino)butanoyl]amino]methyl]benzoate (PubChem CID 134422478) has the molecular formula C29H30N2O9 and a molecular weight of 550.56 g/mol. Its IUPAC name is methyl 4-[[[(2R,3R)-2-acetyloxy-3-(1-hydroxyethoxy)-4-oxo-4-(4-phenoxyanilino)butanoyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[(2R,3R)-2-acetyloxy-3-(1-hydroxyethoxy)-4-oxo-4-(4-phenoxyanilino)butanoyl]amino]methyl]benzoate
PubChem CID134422478
Molecular FormulaC29H30N2O9
Molecular Weight550.56 g/mol
Exact Mass550.20
IUPAC Namemethyl 4-[[[(2R,3R)-2-acetyloxy-3-(1-hydroxyethoxy)-4-oxo-4-(4-phenoxyanilino)butanoyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)[C@H](OC(C)=O)[C@@H](OC(C)O)C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C29H30N2O9/c1-18(32)38-25(27(34)30-17-20-9-11-21(12-10-20)29(36)37-3)26(39-19(2)33)28(35)31-22-13-15-24(16-14-22)40-23-7-5-4-6-8-23/h4-16,19,25-26,33H,17H2,1-3H3,(H,30,34)(H,31,35)/t19?,25-,26-/m1/s1
InChIKeyLEKYPLZYNBOGAY-VTFDQJKESA-N
XLogP3.18
TPSA149.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.56
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 4-[[[(2R,3R)-2-acetyloxy-3-(1-hydroxyethoxy)-4-oxo-4-(4-phenoxyanilino)butanoyl]amino]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[[(2R,3R)-2,3-diacetyloxy-4-oxo-4-(4-phenoxyanilino)butanoyl]amino]methyl]benzoate
CID 25003955
[(2R,3S)-3-acetyloxy-1,4-bis(benzylamino)-1,4-dioxobutan-2-yl] acetate
CID 7232226
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-phenoxybenzoate
CID 7838042
[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-acetamidobenzoate
CID 7949676
methyl 4-[[[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]amino]methyl]benzoate
CID 90783614
methyl 4-[[2-oxo-2-(4-phenoxyanilino)acetyl]amino]benzoate
CID 44999634
N-benzyl-4-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]oxybenzamide
CID 4252954
2-methyl-N-[4-[[[2-(4-phenoxyphenoxy)acetyl]amino]methyl]phenyl]propanamide
CID 55509837
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 42978874
methyl 4-[[(2R,3R)-2,3-diacetyloxy-4-oxo-4-(4-phenoxyanilino)butanoyl]amino]cyclohexane-1-carboxylate
CID 68785971
[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-hydroxybenzoate
CID 2394055
N-[[4-(2-methylpropanoylamino)phenyl]methyl]-6-phenoxypyridine-3-carboxamide
CID 78888482

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[(2R,3R)-2-acetyloxy-3-(1-hydroxyethoxy)-4-oxo-4-(4-phenoxyanilino)butanoyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[(2R,3R)-2-acetyloxy-3-(1-hydroxyethoxy)-4-oxo-4-(4-phenoxyanilino)butanoyl]amino]methyl]benzoate (CID 134422478) is methyl 4-[[[(2R,3R)-2-acetyloxy-3-(1-hydroxyethoxy)-4-oxo-4-(4-phenoxyanilino)butanoyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[(2R,3R)-2-acetyloxy-3-(1-hydroxyethoxy)-4-oxo-4-(4-phenoxyanilino)butanoyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[(2R,3R)-2-acetyloxy-3-(1-hydroxyethoxy)-4-oxo-4-(4-phenoxyanilino)butanoyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)[C@H](OC(C)=O)[C@@H](OC(C)O)C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1.
What is the InChIKey of methyl 4-[[[(2R,3R)-2-acetyloxy-3-(1-hydroxyethoxy)-4-oxo-4-(4-phenoxyanilino)butanoyl]amino]methyl]benzoate?
The InChIKey is LEKYPLZYNBOGAY-VTFDQJKESA-N. The full InChI is InChI=1S/C29H30N2O9/c1-18(32)38-25(27(34)30-17-20-9-11-21(12-10-20)29(36)37-3)26(39-19(2)33)28(35)31-22-13-15-24(16-14-22)40-23-7-5-4-6-8-23/h4-16,19,25-26,33H,17H2,1-3H3,(H,30,34)(H,31,35)/t19?,25-,26-/m1/s1.
What are the key properties of methyl 4-[[[(2R,3R)-2-acetyloxy-3-(1-hydroxyethoxy)-4-oxo-4-(4-phenoxyanilino)butanoyl]amino]methyl]benzoate?
methyl 4-[[[(2R,3R)-2-acetyloxy-3-(1-hydroxyethoxy)-4-oxo-4-(4-phenoxyanilino)butanoyl]amino]methyl]benzoate has a molecular weight of 550.56 g/mol, XLogP of 3.18, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[(2R,3R)-2-acetyloxy-3-(1-hydroxyethoxy)-4-oxo-4-(4-phenoxyanilino)butanoyl]amino]methyl]benzoate is sourced from PubChem (CID 134422478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).