methyl 6-(2-phenylpropanoylamino)hexanoate

C16H23NO3 — CID 104916813

IUPACmethyl 6-(2-phenylpropanoylamino)hexanoate
SMILESCOC(=O)CCCCCNC(=O)C(C)c1ccccc1
InChIInChI=1S/C16H23NO3/c1-13(14-9-5-3-6-10-14)16(19)17-12-8-4-7-11-15(18)20-2/h3,5-6,9-10,13H,4,7-8,11-12H2,1-2H3,(H,17,19)
InChIKeyLIIJRROCKWVDQJ-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.64
Rot. Bonds8

About methyl 6-(2-phenylpropanoylamino)hexanoate

methyl 6-(2-phenylpropanoylamino)hexanoate (PubChem CID 104916813) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is methyl 6-(2-phenylpropanoylamino)hexanoate.

Molecular Properties

Compound Namemethyl 6-(2-phenylpropanoylamino)hexanoate
PubChem CID104916813
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Namemethyl 6-(2-phenylpropanoylamino)hexanoate
SMILESCOC(=O)CCCCCNC(=O)C(C)c1ccccc1
InChIInChI=1S/C16H23NO3/c1-13(14-9-5-3-6-10-14)16(19)17-12-8-4-7-11-15(18)20-2/h3,5-6,9-10,13H,4,7-8,11-12H2,1-2H3,(H,17,19)
InChIKeyLIIJRROCKWVDQJ-UHFFFAOYSA-N
XLogP2.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 6-(2-phenylpropanoylamino)hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 6-[(3-amino-2-methyl-3-phenylpropanoyl)amino]hexanoate
CID 119686216
N-butyl-2-phenylpropanamide
CID 101453557
methyl 7-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]heptanoate
CID 110949926
methyl 12-[[(2R)-2-(decanoylamino)-2-phenylacetyl]amino]dodecanoate
CID 71070107
7-[2-(3-methoxyphenyl)propanoylamino]heptanoic acid
CID 119350863
methyl 8-hydroxy-8-phenyloctanoate
CID 139616789
7-[[(2R)-2-methoxy-2-phenylacetyl]amino]heptanoic acid
CID 120687217
6-[(2-methoxy-2-phenylacetyl)amino]hexanoic acid
CID 62034774
methyl 8-methoxy-8-phenyloctanoate
CID 170851952
N-(4-chloropentyl)-2-phenylpropanamide
CID 106129293
methyl 6-[(S)-benzhydrylsulfinyl]hexanoate
CID 170567115
methyl 4-[(4-amino-4-phenylbutanoyl)amino]butanoate
CID 63324390

Frequently Asked Questions

What is the IUPAC name of methyl 6-(2-phenylpropanoylamino)hexanoate?
The IUPAC name of methyl 6-(2-phenylpropanoylamino)hexanoate (CID 104916813) is methyl 6-(2-phenylpropanoylamino)hexanoate.
What is the SMILES notation for methyl 6-(2-phenylpropanoylamino)hexanoate?
The canonical SMILES for methyl 6-(2-phenylpropanoylamino)hexanoate is COC(=O)CCCCCNC(=O)C(C)c1ccccc1.
What is the InChIKey of methyl 6-(2-phenylpropanoylamino)hexanoate?
The InChIKey is LIIJRROCKWVDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-13(14-9-5-3-6-10-14)16(19)17-12-8-4-7-11-15(18)20-2/h3,5-6,9-10,13H,4,7-8,11-12H2,1-2H3,(H,17,19).
What are the key properties of methyl 6-(2-phenylpropanoylamino)hexanoate?
methyl 6-(2-phenylpropanoylamino)hexanoate has a molecular weight of 277.36 g/mol, XLogP of 2.64, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2-phenylpropanoylamino)hexanoate is sourced from PubChem (CID 104916813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).