methyl 3-(2-chlorophenyl)-3-(5-methoxypentanoylamino)propanoate

C16H22ClNO4 — CID 86871718

IUPACmethyl 3-(2-chlorophenyl)-3-(5-methoxypentanoylamino)propanoate
SMILESCOCCCCC(=O)NC(CC(=O)OC)c1ccccc1Cl
InChIInChI=1S/C16H22ClNO4/c1-21-10-6-5-9-15(19)18-14(11-16(20)22-2)12-7-3-4-8-13(12)17/h3-4,7-8,14H,5-6,9-11H2,1-2H3,(H,18,19)
InChIKeySYBFIJZBEMDZMH-UHFFFAOYSA-N
MW327.81 g/mol
LogP2.88
Rot. Bonds9

About methyl 3-(2-chlorophenyl)-3-(5-methoxypentanoylamino)propanoate

methyl 3-(2-chlorophenyl)-3-(5-methoxypentanoylamino)propanoate (PubChem CID 86871718) has the molecular formula C16H22ClNO4 and a molecular weight of 327.81 g/mol. Its IUPAC name is methyl 3-(2-chlorophenyl)-3-(5-methoxypentanoylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-chlorophenyl)-3-(5-methoxypentanoylamino)propanoate
PubChem CID86871718
Molecular FormulaC16H22ClNO4
Molecular Weight327.81 g/mol
Exact Mass327.12
IUPAC Namemethyl 3-(2-chlorophenyl)-3-(5-methoxypentanoylamino)propanoate
SMILESCOCCCCC(=O)NC(CC(=O)OC)c1ccccc1Cl
InChIInChI=1S/C16H22ClNO4/c1-21-10-6-5-9-15(19)18-14(11-16(20)22-2)12-7-3-4-8-13(12)17/h3-4,7-8,14H,5-6,9-11H2,1-2H3,(H,18,19)
InChIKeySYBFIJZBEMDZMH-UHFFFAOYSA-N
XLogP2.88
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(2-chlorophenyl)-3-[3-(4-methoxyphenyl)propanoylamino]propanoate
CID 51256852
methyl 3-(2-chlorophenyl)-3-[3-(thiophene-2-carbonylamino)propanoylamino]propanoate
CID 51256884
methyl 3-(2-chlorophenyl)-3-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]propanoate
CID 55430137
ethyl (3S)-3-(2-chlorophenyl)-3-(4-phenylbutanoylamino)propanoate
CID 7310535
methyl 3-(2-chlorophenyl)-3-[3-(2,4-dimethylphenyl)propanoylamino]propanoate
CID 55474500
methyl 3-[(2-bromobenzoyl)amino]-3-(2-chlorophenyl)propanoate
CID 51256783
methyl 3-(2-chlorophenyl)-3-[(4-fluorobenzoyl)amino]propanoate
CID 51256785
methyl 3-(2-chlorophenyl)-3-[[2-(4-chlorophenyl)sulfanylacetyl]amino]propanoate
CID 55440619
methyl (3R)-3-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 91018494
methyl (3S)-3-(2-chlorophenyl)-3-[(2-pyrazol-1-ylacetyl)amino]propanoate
CID 94017890
methyl 3-(2-chlorophenyl)-3-[3-(4-fluorophenyl)butanoylamino]propanoate
CID 55925524
methyl 3-(2-chlorophenyl)-3-[(5-methylthiophene-2-carbonyl)amino]propanoate
CID 51256790

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-chlorophenyl)-3-(5-methoxypentanoylamino)propanoate?
The IUPAC name of methyl 3-(2-chlorophenyl)-3-(5-methoxypentanoylamino)propanoate (CID 86871718) is methyl 3-(2-chlorophenyl)-3-(5-methoxypentanoylamino)propanoate.
What is the SMILES notation for methyl 3-(2-chlorophenyl)-3-(5-methoxypentanoylamino)propanoate?
The canonical SMILES for methyl 3-(2-chlorophenyl)-3-(5-methoxypentanoylamino)propanoate is COCCCCC(=O)NC(CC(=O)OC)c1ccccc1Cl.
What is the InChIKey of methyl 3-(2-chlorophenyl)-3-(5-methoxypentanoylamino)propanoate?
The InChIKey is SYBFIJZBEMDZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO4/c1-21-10-6-5-9-15(19)18-14(11-16(20)22-2)12-7-3-4-8-13(12)17/h3-4,7-8,14H,5-6,9-11H2,1-2H3,(H,18,19).
What are the key properties of methyl 3-(2-chlorophenyl)-3-(5-methoxypentanoylamino)propanoate?
methyl 3-(2-chlorophenyl)-3-(5-methoxypentanoylamino)propanoate has a molecular weight of 327.81 g/mol, XLogP of 2.88, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-chlorophenyl)-3-(5-methoxypentanoylamino)propanoate is sourced from PubChem (CID 86871718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).