methyl 6-[(3-amino-2-methyl-3-phenylpropanoyl)amino]hexanoate

C17H26N2O3 — CID 119686216

IUPACmethyl 6-[(3-amino-2-methyl-3-phenylpropanoyl)amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)C(C)C(N)c1ccccc1
InChIInChI=1S/C17H26N2O3/c1-13(16(18)14-9-5-3-6-10-14)17(21)19-12-8-4-7-11-15(20)22-2/h3,5-6,9-10,13,16H,4,7-8,11-12,18H2,1-2H3,(H,19,21)
InChIKeyTXQJJWGQJYSZIP-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.17
Rot. Bonds9

About methyl 6-[(3-amino-2-methyl-3-phenylpropanoyl)amino]hexanoate

methyl 6-[(3-amino-2-methyl-3-phenylpropanoyl)amino]hexanoate (PubChem CID 119686216) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is methyl 6-[(3-amino-2-methyl-3-phenylpropanoyl)amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(3-amino-2-methyl-3-phenylpropanoyl)amino]hexanoate
PubChem CID119686216
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Namemethyl 6-[(3-amino-2-methyl-3-phenylpropanoyl)amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)C(C)C(N)c1ccccc1
InChIInChI=1S/C17H26N2O3/c1-13(16(18)14-9-5-3-6-10-14)17(21)19-12-8-4-7-11-15(20)22-2/h3,5-6,9-10,13,16H,4,7-8,11-12,18H2,1-2H3,(H,19,21)
InChIKeyTXQJJWGQJYSZIP-UHFFFAOYSA-N
XLogP2.17
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-(5-hydroxypentyl)-2-methyl-3-phenylpropanamide
CID 107317767
methyl 6-(2-phenylpropanoylamino)hexanoate
CID 104916813
3-amino-N-(4-methoxybutyl)-2-methyl-3-phenylpropanamide;hydrochloride
CID 119722375
4-[(3-amino-2-methyl-3-phenylpropanoyl)amino]butanoic acid
CID 80552213
3-amino-N-(5,5-dimethylhexyl)-2-methyl-3-phenylpropanamide
CID 119775743
N-(3-acetamidopropyl)-3-amino-2-methyl-3-phenylpropanamide;hydrochloride
CID 119725929
3-amino-N-(3-butoxypropyl)-2-methyl-3-phenylpropanamide
CID 115737917
3-amino-2-methyl-N-[3-(2-methylpropoxy)propyl]-3-phenylpropanamide;hydrochloride
CID 119693609
3-amino-N-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-phenylpropanamide
CID 119855410
methyl 4-[(4-amino-4-phenylbutanoyl)amino]butanoate
CID 63324390
methyl 7-amino-7-phenylheptanoate
CID 139616773
3-amino-2-methyl-N-[3-(2-methylphenoxy)propyl]-3-phenylpropanamide
CID 119772263

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(3-amino-2-methyl-3-phenylpropanoyl)amino]hexanoate?
The IUPAC name of methyl 6-[(3-amino-2-methyl-3-phenylpropanoyl)amino]hexanoate (CID 119686216) is methyl 6-[(3-amino-2-methyl-3-phenylpropanoyl)amino]hexanoate.
What is the SMILES notation for methyl 6-[(3-amino-2-methyl-3-phenylpropanoyl)amino]hexanoate?
The canonical SMILES for methyl 6-[(3-amino-2-methyl-3-phenylpropanoyl)amino]hexanoate is COC(=O)CCCCCNC(=O)C(C)C(N)c1ccccc1.
What is the InChIKey of methyl 6-[(3-amino-2-methyl-3-phenylpropanoyl)amino]hexanoate?
The InChIKey is TXQJJWGQJYSZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-13(16(18)14-9-5-3-6-10-14)17(21)19-12-8-4-7-11-15(20)22-2/h3,5-6,9-10,13,16H,4,7-8,11-12,18H2,1-2H3,(H,19,21).
What are the key properties of methyl 6-[(3-amino-2-methyl-3-phenylpropanoyl)amino]hexanoate?
methyl 6-[(3-amino-2-methyl-3-phenylpropanoyl)amino]hexanoate has a molecular weight of 306.41 g/mol, XLogP of 2.17, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(3-amino-2-methyl-3-phenylpropanoyl)amino]hexanoate is sourced from PubChem (CID 119686216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).