methyl 3-amino-5-(benzylamino)-4,5-dioxopentanoate

C13H16N2O4 — CID 122580703

IUPACmethyl 3-amino-5-(benzylamino)-4,5-dioxopentanoate
SMILESCOC(=O)CC(N)C(=O)C(=O)NCc1ccccc1
InChIInChI=1S/C13H16N2O4/c1-19-11(16)7-10(14)12(17)13(18)15-8-9-5-3-2-4-6-9/h2-6,10H,7-8,14H2,1H3,(H,15,18)
InChIKeySNVLXZSEEYQBHI-UHFFFAOYSA-N
MW264.28 g/mol
LogP-0.24
Rot. Bonds6

About methyl 3-amino-5-(benzylamino)-4,5-dioxopentanoate

methyl 3-amino-5-(benzylamino)-4,5-dioxopentanoate (PubChem CID 122580703) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is methyl 3-amino-5-(benzylamino)-4,5-dioxopentanoate.

Molecular Properties

Compound Namemethyl 3-amino-5-(benzylamino)-4,5-dioxopentanoate
PubChem CID122580703
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Namemethyl 3-amino-5-(benzylamino)-4,5-dioxopentanoate
SMILESCOC(=O)CC(N)C(=O)C(=O)NCc1ccccc1
InChIInChI=1S/C13H16N2O4/c1-19-11(16)7-10(14)12(17)13(18)15-8-9-5-3-2-4-6-9/h2-6,10H,7-8,14H2,1H3,(H,15,18)
InChIKeySNVLXZSEEYQBHI-UHFFFAOYSA-N
XLogP-0.24
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-amino-5-(benzylamino)-4,5-dioxopentanoate 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 5-(benzylamino)-3-bromo-4,5-dioxopentanoate
CID 71486247
methyl 3-(benzylamino)butanoate
CID 13416927
methyl 3-(benzylamino)-4-methylpentanoate
CID 11333802
N'-benzyloxamide
CID 561416
methyl (3S,4S)-4-amino-3-hydroxy-5-phenylpentanoate
CID 14453007
methyl 3-amino-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoate;hydrochloride
CID 20849865
dimethyl 2-(benzylamino)propanedioate
CID 562185
3-amino-5,5,5-trifluoro-N-[(3-methoxyphenyl)methyl]-2-oxopentanamide
CID 21259011
2-amino-N-benzyl-5-methoxypentanamide
CID 81081027
N-benzyl-2-methylprop-2-enamide;hydrazine
CID 157480946
methyl (3R)-3-methyl-4-phenylbutanoate
CID 641406
2-amino-N-benzylpentanamide
CID 11020044

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-(benzylamino)-4,5-dioxopentanoate?
The IUPAC name of methyl 3-amino-5-(benzylamino)-4,5-dioxopentanoate (CID 122580703) is methyl 3-amino-5-(benzylamino)-4,5-dioxopentanoate.
What is the SMILES notation for methyl 3-amino-5-(benzylamino)-4,5-dioxopentanoate?
The canonical SMILES for methyl 3-amino-5-(benzylamino)-4,5-dioxopentanoate is COC(=O)CC(N)C(=O)C(=O)NCc1ccccc1.
What is the InChIKey of methyl 3-amino-5-(benzylamino)-4,5-dioxopentanoate?
The InChIKey is SNVLXZSEEYQBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-19-11(16)7-10(14)12(17)13(18)15-8-9-5-3-2-4-6-9/h2-6,10H,7-8,14H2,1H3,(H,15,18).
What are the key properties of methyl 3-amino-5-(benzylamino)-4,5-dioxopentanoate?
methyl 3-amino-5-(benzylamino)-4,5-dioxopentanoate has a molecular weight of 264.28 g/mol, XLogP of -0.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-(benzylamino)-4,5-dioxopentanoate is sourced from PubChem (CID 122580703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).