methyl 3-[(5-amino-5-oxopentyl)amino]-2-methylpropanoate

C10H20N2O3 — CID 106237219

IUPACmethyl 3-[(5-amino-5-oxopentyl)amino]-2-methylpropanoate
SMILESCOC(=O)C(C)CNCCCCC(N)=O
InChIInChI=1S/C10H20N2O3/c1-8(10(14)15-2)7-12-6-4-3-5-9(11)13/h8,12H,3-7H2,1-2H3,(H2,11,13)
InChIKeyKBKVRDNNTASBNP-UHFFFAOYSA-N
MW216.28 g/mol
LogP0.04
Rot. Bonds8

About methyl 3-[(5-amino-5-oxopentyl)amino]-2-methylpropanoate

methyl 3-[(5-amino-5-oxopentyl)amino]-2-methylpropanoate (PubChem CID 106237219) has the molecular formula C10H20N2O3 and a molecular weight of 216.28 g/mol. Its IUPAC name is methyl 3-[(5-amino-5-oxopentyl)amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(5-amino-5-oxopentyl)amino]-2-methylpropanoate
PubChem CID106237219
Molecular FormulaC10H20N2O3
Molecular Weight216.28 g/mol
Exact Mass216.15
IUPAC Namemethyl 3-[(5-amino-5-oxopentyl)amino]-2-methylpropanoate
SMILESCOC(=O)C(C)CNCCCCC(N)=O
InChIInChI=1S/C10H20N2O3/c1-8(10(14)15-2)7-12-6-4-3-5-9(11)13/h8,12H,3-7H2,1-2H3,(H2,11,13)
InChIKeyKBKVRDNNTASBNP-UHFFFAOYSA-N
XLogP0.04
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 50.04
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

methyl 2-methyl-3-(5-methylhexylamino)propanoate
CID 115325726
methyl (2R)-3-[3-(dimethylamino)propylamino]-2-methylpropanoate
CID 93035176
methyl 3-(2-hydroxyethylamino)-2-methylpropanoate
CID 43398406
methyl 3-[(5-hydroxy-4-methylpentyl)amino]-2-methylpropanoate
CID 106160216
4-[(3-methoxy-2-methylpropyl)amino]butanamide
CID 116501150
methyl (2S)-3-[2-(dimethylamino)ethylamino]-2-methylpropanoate
CID 93035177
methyl 3-(ethylamino)-2-methylpropanoate
CID 3889298
methyl 3-[3-[cyclohexyl(methyl)amino]propylamino]-2-methylpropanoate
CID 54880256
2-methyl-3-(pentylamino)propanamide
CID 43312009
methyl 3-[(3-hydroxy-4-methoxybutyl)amino]-2-methylpropanoate
CID 106246638
hexanediamide;methoxymethane
CID 87287786
ethyl 3-(2-aminoethylamino)-2-methylpropanoate
CID 20551192

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-amino-5-oxopentyl)amino]-2-methylpropanoate?
The IUPAC name of methyl 3-[(5-amino-5-oxopentyl)amino]-2-methylpropanoate (CID 106237219) is methyl 3-[(5-amino-5-oxopentyl)amino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[(5-amino-5-oxopentyl)amino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[(5-amino-5-oxopentyl)amino]-2-methylpropanoate is COC(=O)C(C)CNCCCCC(N)=O.
What is the InChIKey of methyl 3-[(5-amino-5-oxopentyl)amino]-2-methylpropanoate?
The InChIKey is KBKVRDNNTASBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O3/c1-8(10(14)15-2)7-12-6-4-3-5-9(11)13/h8,12H,3-7H2,1-2H3,(H2,11,13).
What are the key properties of methyl 3-[(5-amino-5-oxopentyl)amino]-2-methylpropanoate?
methyl 3-[(5-amino-5-oxopentyl)amino]-2-methylpropanoate has a molecular weight of 216.28 g/mol, XLogP of 0.04, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-amino-5-oxopentyl)amino]-2-methylpropanoate is sourced from PubChem (CID 106237219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).