methyl 4-[(2-amino-3-phenylpropanoyl)-methylamino]butanoate

C15H22N2O3 — CID 60947770

IUPACmethyl 4-[(2-amino-3-phenylpropanoyl)-methylamino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)C(N)Cc1ccccc1
InChIInChI=1S/C15H22N2O3/c1-17(10-6-9-14(18)20-2)15(19)13(16)11-12-7-4-3-5-8-12/h3-5,7-8,13H,6,9-11,16H2,1-2H3
InChIKeyUKAALTQEMOBTBC-UHFFFAOYSA-N
MW278.35 g/mol
LogP0.97
Rot. Bonds7

About methyl 4-[(2-amino-3-phenylpropanoyl)-methylamino]butanoate

methyl 4-[(2-amino-3-phenylpropanoyl)-methylamino]butanoate (PubChem CID 60947770) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is methyl 4-[(2-amino-3-phenylpropanoyl)-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(2-amino-3-phenylpropanoyl)-methylamino]butanoate
PubChem CID60947770
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Namemethyl 4-[(2-amino-3-phenylpropanoyl)-methylamino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)C(N)Cc1ccccc1
InChIInChI=1S/C15H22N2O3/c1-17(10-6-9-14(18)20-2)15(19)13(16)11-12-7-4-3-5-8-12/h3-5,7-8,13H,6,9-11,16H2,1-2H3
InChIKeyUKAALTQEMOBTBC-UHFFFAOYSA-N
XLogP0.97
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(2-amino-3-phenylpropanoyl)-methylamino]hexanoic acid
CID 70550691
2-amino-N-methyl-3-phenyl-N-propylpropanamide
CID 43271352
methyl 3-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-2-methylpropanoate
CID 61163621
(2R)-2-amino-N-(3-hydroxybutyl)-N-methyl-3-phenylpropanamide
CID 103797277
methyl 4-[[(2R)-2-amino-4-methylpentanoyl]-methylamino]butanoate
CID 93371964
(2S)-2-amino-N-hept-6-enyl-N-methyl-3-phenylpropanamide;hydrochloride
CID 119328123
(2S)-2-amino-N-ethyl-N-methyl-3-phenylpropanamide;hydrochloride
CID 119314932
methyl 4-[methyl(2-phenylsulfanylpropanoyl)amino]butanoate
CID 86917250
(2S)-2-amino-N-[2-(4-fluorophenoxy)ethyl]-N-methyl-3-phenylpropanamide
CID 119274352
methyl 5-[methyl(phenylmethoxycarbonyl)amino]pentanoate
CID 139381333
(2R)-2-amino-N-methyl-3-phenyl-N-(2-thiophen-2-ylethyl)propanamide
CID 79494737
(2R)-2-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-phenylpropanamide
CID 770468

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-amino-3-phenylpropanoyl)-methylamino]butanoate?
The IUPAC name of methyl 4-[(2-amino-3-phenylpropanoyl)-methylamino]butanoate (CID 60947770) is methyl 4-[(2-amino-3-phenylpropanoyl)-methylamino]butanoate.
What is the SMILES notation for methyl 4-[(2-amino-3-phenylpropanoyl)-methylamino]butanoate?
The canonical SMILES for methyl 4-[(2-amino-3-phenylpropanoyl)-methylamino]butanoate is COC(=O)CCCN(C)C(=O)C(N)Cc1ccccc1.
What is the InChIKey of methyl 4-[(2-amino-3-phenylpropanoyl)-methylamino]butanoate?
The InChIKey is UKAALTQEMOBTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-17(10-6-9-14(18)20-2)15(19)13(16)11-12-7-4-3-5-8-12/h3-5,7-8,13H,6,9-11,16H2,1-2H3.
What are the key properties of methyl 4-[(2-amino-3-phenylpropanoyl)-methylamino]butanoate?
methyl 4-[(2-amino-3-phenylpropanoyl)-methylamino]butanoate has a molecular weight of 278.35 g/mol, XLogP of 0.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-amino-3-phenylpropanoyl)-methylamino]butanoate is sourced from PubChem (CID 60947770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).