methyl 2-[[acetyl(phenylmethoxy)amino]methyl]-4-phenylbutanoate

C21H25NO4 — CID 59055890

IUPACmethyl 2-[[acetyl(phenylmethoxy)amino]methyl]-4-phenylbutanoate
SMILESCOC(=O)C(CCc1ccccc1)CN(OCc1ccccc1)C(C)=O
InChIInChI=1S/C21H25NO4/c1-17(23)22(26-16-19-11-7-4-8-12-19)15-20(21(24)25-2)14-13-18-9-5-3-6-10-18/h3-12,20H,13-16H2,1-2H3
InChIKeyOKMDZTCJJZASNW-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.39
Rot. Bonds9

About methyl 2-[[acetyl(phenylmethoxy)amino]methyl]-4-phenylbutanoate

methyl 2-[[acetyl(phenylmethoxy)amino]methyl]-4-phenylbutanoate (PubChem CID 59055890) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is methyl 2-[[acetyl(phenylmethoxy)amino]methyl]-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[acetyl(phenylmethoxy)amino]methyl]-4-phenylbutanoate
PubChem CID59055890
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Namemethyl 2-[[acetyl(phenylmethoxy)amino]methyl]-4-phenylbutanoate
SMILESCOC(=O)C(CCc1ccccc1)CN(OCc1ccccc1)C(C)=O
InChIInChI=1S/C21H25NO4/c1-17(23)22(26-16-19-11-7-4-8-12-19)15-20(21(24)25-2)14-13-18-9-5-3-6-10-18/h3-12,20H,13-16H2,1-2H3
InChIKeyOKMDZTCJJZASNW-UHFFFAOYSA-N
XLogP3.39
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 100937736
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CID 10060062
benzyl (2S)-2-[[(2S)-2-[[2-[[acetyl(phenylmethoxy)amino]methyl]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 101008698
methyl 2-(ethylaminomethyl)-4-phenylbutanoate
CID 70089757
4-methoxycarbonyl-2-methyl-6-phenylhexanoic acid
CID 20548321
acetic acid;methyl (2S)-2-amino-4-phenylbutanoate
CID 170899372
methyl (2S)-2-amino-4-phenylbutanoate
CID 10867190
methyl (2R)-2-hydroxy-4-phenylbutanoate
CID 10878023
N-phenylmethoxyacetohydrazide
CID 174450270
4-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)butanedioate
CID 57301748
methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-phenylbutanoate
CID 156758863

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[acetyl(phenylmethoxy)amino]methyl]-4-phenylbutanoate?
The IUPAC name of methyl 2-[[acetyl(phenylmethoxy)amino]methyl]-4-phenylbutanoate (CID 59055890) is methyl 2-[[acetyl(phenylmethoxy)amino]methyl]-4-phenylbutanoate.
What is the SMILES notation for methyl 2-[[acetyl(phenylmethoxy)amino]methyl]-4-phenylbutanoate?
The canonical SMILES for methyl 2-[[acetyl(phenylmethoxy)amino]methyl]-4-phenylbutanoate is COC(=O)C(CCc1ccccc1)CN(OCc1ccccc1)C(C)=O.
What is the InChIKey of methyl 2-[[acetyl(phenylmethoxy)amino]methyl]-4-phenylbutanoate?
The InChIKey is OKMDZTCJJZASNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-17(23)22(26-16-19-11-7-4-8-12-19)15-20(21(24)25-2)14-13-18-9-5-3-6-10-18/h3-12,20H,13-16H2,1-2H3.
What are the key properties of methyl 2-[[acetyl(phenylmethoxy)amino]methyl]-4-phenylbutanoate?
methyl 2-[[acetyl(phenylmethoxy)amino]methyl]-4-phenylbutanoate has a molecular weight of 355.43 g/mol, XLogP of 3.39, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[acetyl(phenylmethoxy)amino]methyl]-4-phenylbutanoate is sourced from PubChem (CID 59055890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).