methyl 3-[methyl-[4-(4-methylphenoxy)butanoyl]amino]propanoate

C16H23NO4 — CID 61030939

IUPACmethyl 3-[methyl-[4-(4-methylphenoxy)butanoyl]amino]propanoate
SMILESCOC(=O)CCN(C)C(=O)CCCOc1ccc(C)cc1
InChIInChI=1S/C16H23NO4/c1-13-6-8-14(9-7-13)21-12-4-5-15(18)17(2)11-10-16(19)20-3/h6-9H,4-5,10-12H2,1-3H3
InChIKeyUMAJSVBZIWMDNE-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.18
Rot. Bonds8

About methyl 3-[methyl-[4-(4-methylphenoxy)butanoyl]amino]propanoate

methyl 3-[methyl-[4-(4-methylphenoxy)butanoyl]amino]propanoate (PubChem CID 61030939) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is methyl 3-[methyl-[4-(4-methylphenoxy)butanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[methyl-[4-(4-methylphenoxy)butanoyl]amino]propanoate
PubChem CID61030939
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Namemethyl 3-[methyl-[4-(4-methylphenoxy)butanoyl]amino]propanoate
SMILESCOC(=O)CCN(C)C(=O)CCCOc1ccc(C)cc1
InChIInChI=1S/C16H23NO4/c1-13-6-8-14(9-7-13)21-12-4-5-15(18)17(2)11-10-16(19)20-3/h6-9H,4-5,10-12H2,1-3H3
InChIKeyUMAJSVBZIWMDNE-UHFFFAOYSA-N
XLogP2.18
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(5-hydroxypentyl)-N-methyl-4-(4-methylphenoxy)butanamide
CID 107202307
N-methoxy-N-methyl-4-(4-methylphenoxy)butanamide
CID 23551672
2-hydroxy-N-methyl-N-[3-(4-methylphenoxy)propyl]acetamide
CID 142802550
methyl 3-[2-methoxyethyl-[2-(4-methylphenoxy)ethyl]amino]propanoate
CID 78958910
methyl 3-[3-(2,5-dimethylphenoxy)propanoyl-methylamino]propanoate
CID 61243938
3-acetamido-N-methyl-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 47120479
N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-(propan-2-ylamino)propanamide
CID 60938139
methyl 3-[2-(4-methoxyphenoxy)ethyl-methylamino]propanoate
CID 60654331
2-[methyl-[3-(4-methylphenoxy)propanoyl]amino]acetic acid
CID 43239733
2-amino-N-methyl-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 60937297
methyl 2-[3-(4-methylphenoxy)propanoyl-propan-2-ylamino]acetate
CID 60779371
3-[4-(4-chloro-3-methylphenoxy)butanoyl-methylamino]propanoic acid
CID 119362528

Frequently Asked Questions

What is the IUPAC name of methyl 3-[methyl-[4-(4-methylphenoxy)butanoyl]amino]propanoate?
The IUPAC name of methyl 3-[methyl-[4-(4-methylphenoxy)butanoyl]amino]propanoate (CID 61030939) is methyl 3-[methyl-[4-(4-methylphenoxy)butanoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[methyl-[4-(4-methylphenoxy)butanoyl]amino]propanoate?
The canonical SMILES for methyl 3-[methyl-[4-(4-methylphenoxy)butanoyl]amino]propanoate is COC(=O)CCN(C)C(=O)CCCOc1ccc(C)cc1.
What is the InChIKey of methyl 3-[methyl-[4-(4-methylphenoxy)butanoyl]amino]propanoate?
The InChIKey is UMAJSVBZIWMDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-13-6-8-14(9-7-13)21-12-4-5-15(18)17(2)11-10-16(19)20-3/h6-9H,4-5,10-12H2,1-3H3.
What are the key properties of methyl 3-[methyl-[4-(4-methylphenoxy)butanoyl]amino]propanoate?
methyl 3-[methyl-[4-(4-methylphenoxy)butanoyl]amino]propanoate has a molecular weight of 293.36 g/mol, XLogP of 2.18, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[methyl-[4-(4-methylphenoxy)butanoyl]amino]propanoate is sourced from PubChem (CID 61030939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).