methyl 3-amino-4-(methylamino)-5-oxo-5-phenylpentanoate

C13H18N2O3 — CID 57140075

IUPACmethyl 3-amino-4-(methylamino)-5-oxo-5-phenylpentanoate
SMILESCNC(C(=O)c1ccccc1)C(N)CC(=O)OC
InChIInChI=1S/C13H18N2O3/c1-15-12(10(14)8-11(16)18-2)13(17)9-6-4-3-5-7-9/h3-7,10,12,15H,8,14H2,1-2H3
InChIKeyBCYNWUHUETYUIA-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.35
Rot. Bonds6

About methyl 3-amino-4-(methylamino)-5-oxo-5-phenylpentanoate

methyl 3-amino-4-(methylamino)-5-oxo-5-phenylpentanoate (PubChem CID 57140075) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is methyl 3-amino-4-(methylamino)-5-oxo-5-phenylpentanoate.

Molecular Properties

Compound Namemethyl 3-amino-4-(methylamino)-5-oxo-5-phenylpentanoate
PubChem CID57140075
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Namemethyl 3-amino-4-(methylamino)-5-oxo-5-phenylpentanoate
SMILESCNC(C(=O)c1ccccc1)C(N)CC(=O)OC
InChIInChI=1S/C13H18N2O3/c1-15-12(10(14)8-11(16)18-2)13(17)9-6-4-3-5-7-9/h3-7,10,12,15H,8,14H2,1-2H3
InChIKeyBCYNWUHUETYUIA-UHFFFAOYSA-N
XLogP0.35
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-benzoyl-4-oxo-4-phenylbutanoate
CID 10979354
methyl 3-methyl-4-oxo-4-phenylbutanoate
CID 10774657
methyl 3-(methylamino)-4-oxo-4-(4-phenylphenyl)butanoate
CID 82348093
(2S,3R)-3-methoxy-2-(methylamino)-1,3-diphenylpropan-1-one
CID 910794
methyl (3S)-4-benzoyl-5-oxo-3,5-diphenylpentanoate
CID 134842570
methyl 4-anilino-3-benzoyl-4-oxobutanoate
CID 138319873
dimethyl (3R,4R)-3,4-diphenylhexanedioate
CID 10969442
methyl 2-(hydroxymethyl)-3-oxo-3-phenylpropanoate
CID 54180026
methyl 3-amino-3-(benzenesulfonyl)propanoate
CID 174645699
ethane;methyl 2-benzoyl-4-oxopentanoate
CID 91281655
3-(methylamino)-4-oxo-4-phenylbutanoic acid
CID 82322276
methyl (3S)-3-hydroxy-5-oxo-5-phenylpentanoate
CID 45113502

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-(methylamino)-5-oxo-5-phenylpentanoate?
The IUPAC name of methyl 3-amino-4-(methylamino)-5-oxo-5-phenylpentanoate (CID 57140075) is methyl 3-amino-4-(methylamino)-5-oxo-5-phenylpentanoate.
What is the SMILES notation for methyl 3-amino-4-(methylamino)-5-oxo-5-phenylpentanoate?
The canonical SMILES for methyl 3-amino-4-(methylamino)-5-oxo-5-phenylpentanoate is CNC(C(=O)c1ccccc1)C(N)CC(=O)OC.
What is the InChIKey of methyl 3-amino-4-(methylamino)-5-oxo-5-phenylpentanoate?
The InChIKey is BCYNWUHUETYUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-15-12(10(14)8-11(16)18-2)13(17)9-6-4-3-5-7-9/h3-7,10,12,15H,8,14H2,1-2H3.
What are the key properties of methyl 3-amino-4-(methylamino)-5-oxo-5-phenylpentanoate?
methyl 3-amino-4-(methylamino)-5-oxo-5-phenylpentanoate has a molecular weight of 250.30 g/mol, XLogP of 0.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-(methylamino)-5-oxo-5-phenylpentanoate is sourced from PubChem (CID 57140075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).