ethyl 3,4-bis(4-aminobutylamino)-4-oxobutanoate

C14H30N4O3 — CID 88940247

IUPACethyl 3,4-bis(4-aminobutylamino)-4-oxobutanoate
SMILESCCOC(=O)CC(NCCCCN)C(=O)NCCCCN
InChIInChI=1S/C14H30N4O3/c1-2-21-13(19)11-12(17-9-5-3-7-15)14(20)18-10-6-4-8-16/h12,17H,2-11,15-16H2,1H3,(H,18,20)
InChIKeyULFQGDPKZQHUDB-UHFFFAOYSA-N
MW302.42 g/mol
LogP-0.51
Rot. Bonds13

About ethyl 3,4-bis(4-aminobutylamino)-4-oxobutanoate

ethyl 3,4-bis(4-aminobutylamino)-4-oxobutanoate (PubChem CID 88940247) has the molecular formula C14H30N4O3 and a molecular weight of 302.42 g/mol. Its IUPAC name is ethyl 3,4-bis(4-aminobutylamino)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 3,4-bis(4-aminobutylamino)-4-oxobutanoate
PubChem CID88940247
Molecular FormulaC14H30N4O3
Molecular Weight302.42 g/mol
Exact Mass302.23
IUPAC Nameethyl 3,4-bis(4-aminobutylamino)-4-oxobutanoate
SMILESCCOC(=O)CC(NCCCCN)C(=O)NCCCCN
InChIInChI=1S/C14H30N4O3/c1-2-21-13(19)11-12(17-9-5-3-7-15)14(20)18-10-6-4-8-16/h12,17H,2-11,15-16H2,1H3,(H,18,20)
InChIKeyULFQGDPKZQHUDB-UHFFFAOYSA-N
XLogP-0.51
TPSA119.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 5-0.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-(3-oxopiperazin-2-yl)acetate
CID 2998378
Ethyl 2-(3-oxopiperazin-2-yl)acetate
CID 544550
Tert-butyl 2-(2-ethoxy-2-oxoethyl)-3-oxopiperazine-1-carboxylate
CID 4935497
Tert-butyl 3-{[(tert-butoxy)carbonyl]amino}-3-[(1-carbamoylethyl)carbamoyl]propanoate
CID 652835
Ethyl 2-(1-cyclopentyl-3-oxopiperazin-2-yl)acetate
CID 2996871
Tert-butyl 3-oxo-2-(2-oxo-2-propoxyethyl)piperazine-1-carboxylate
CID 3161315
Methyl 2-(3,6-dioxopiperazin-2-yl)acetate
CID 21738762
(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]butanoic acid
CID 22823990
(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 44384024
N,N,N~2~-Triethyl-alpha-asparagine
CID 206736
methyl 2-[(2S)-3,6-dioxopiperazin-2-yl]acetate
CID 53808487
(3S)-3-amino-4-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 12968426

Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-bis(4-aminobutylamino)-4-oxobutanoate?
The IUPAC name of ethyl 3,4-bis(4-aminobutylamino)-4-oxobutanoate (CID 88940247) is ethyl 3,4-bis(4-aminobutylamino)-4-oxobutanoate.
What is the SMILES notation for ethyl 3,4-bis(4-aminobutylamino)-4-oxobutanoate?
The canonical SMILES for ethyl 3,4-bis(4-aminobutylamino)-4-oxobutanoate is CCOC(=O)CC(NCCCCN)C(=O)NCCCCN.
What is the InChIKey of ethyl 3,4-bis(4-aminobutylamino)-4-oxobutanoate?
The InChIKey is ULFQGDPKZQHUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N4O3/c1-2-21-13(19)11-12(17-9-5-3-7-15)14(20)18-10-6-4-8-16/h12,17H,2-11,15-16H2,1H3,(H,18,20).
What are the key properties of ethyl 3,4-bis(4-aminobutylamino)-4-oxobutanoate?
ethyl 3,4-bis(4-aminobutylamino)-4-oxobutanoate has a molecular weight of 302.42 g/mol, XLogP of -0.51, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-bis(4-aminobutylamino)-4-oxobutanoate is sourced from PubChem (CID 88940247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).