ethyl 4-[2-(aminomethyl)butanoylamino]butanoate

C11H22N2O3 — CID 65228483

IUPACethyl 4-[2-(aminomethyl)butanoylamino]butanoate
SMILESCCOC(=O)CCCNC(=O)C(CC)CN
InChIInChI=1S/C11H22N2O3/c1-3-9(8-12)11(15)13-7-5-6-10(14)16-4-2/h9H,3-8,12H2,1-2H3,(H,13,15)
InChIKeyRBNJGHCWSFEKLO-UHFFFAOYSA-N
MW230.31 g/mol
LogP0.43
Rot. Bonds8

About ethyl 4-[2-(aminomethyl)butanoylamino]butanoate

ethyl 4-[2-(aminomethyl)butanoylamino]butanoate (PubChem CID 65228483) has the molecular formula C11H22N2O3 and a molecular weight of 230.31 g/mol. Its IUPAC name is ethyl 4-[2-(aminomethyl)butanoylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-[2-(aminomethyl)butanoylamino]butanoate
PubChem CID65228483
Molecular FormulaC11H22N2O3
Molecular Weight230.31 g/mol
Exact Mass230.16
IUPAC Nameethyl 4-[2-(aminomethyl)butanoylamino]butanoate
SMILESCCOC(=O)CCCNC(=O)C(CC)CN
InChIInChI=1S/C11H22N2O3/c1-3-9(8-12)11(15)13-7-5-6-10(14)16-4-2/h9H,3-8,12H2,1-2H3,(H,13,15)
InChIKeyRBNJGHCWSFEKLO-UHFFFAOYSA-N
XLogP0.43
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 50.43
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

2-(aminomethyl)-N-(3-aminopropyl)butanamide
CID 65229428
methyl 3-[2-(aminomethyl)butanoylamino]propanoate
CID 65228741
ethyl 4-(2-chloropropanoylamino)butanoate
CID 64576746
ethyl 4-(ethoxycarbonylamino)butanoate
CID 14140662
2-(aminomethyl)-N-(6-hydroxyhexyl)butanamide
CID 107842589
2-(aminomethyl)-N-[3-(diethylamino)-3-oxopropyl]butanamide
CID 65229755
ethyl 4-(2-aminopentanoylamino)butanoate;hydrochloride
CID 119290933
ethyl 4-(butylcarbamoylamino)butanoate
CID 60677353
ethyl 6-[(4-ethoxy-4-oxobutyl)carbamoylamino]hexanoate
CID 3344425
2-(aminomethyl)-N-(7-methyloctyl)butanamide
CID 65229476
ethyl 4-(pentanoylamino)butanoate
CID 60654722
ethyl 3-[(3-amino-2-methylpropanoyl)amino]propanoate
CID 62668583

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(aminomethyl)butanoylamino]butanoate?
The IUPAC name of ethyl 4-[2-(aminomethyl)butanoylamino]butanoate (CID 65228483) is ethyl 4-[2-(aminomethyl)butanoylamino]butanoate.
What is the SMILES notation for ethyl 4-[2-(aminomethyl)butanoylamino]butanoate?
The canonical SMILES for ethyl 4-[2-(aminomethyl)butanoylamino]butanoate is CCOC(=O)CCCNC(=O)C(CC)CN.
What is the InChIKey of ethyl 4-[2-(aminomethyl)butanoylamino]butanoate?
The InChIKey is RBNJGHCWSFEKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3/c1-3-9(8-12)11(15)13-7-5-6-10(14)16-4-2/h9H,3-8,12H2,1-2H3,(H,13,15).
What are the key properties of ethyl 4-[2-(aminomethyl)butanoylamino]butanoate?
ethyl 4-[2-(aminomethyl)butanoylamino]butanoate has a molecular weight of 230.31 g/mol, XLogP of 0.43, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(aminomethyl)butanoylamino]butanoate is sourced from PubChem (CID 65228483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).