bis[4-[(3-amino-2,2-dimethylpropyl)amino]-4-oxobutyl] oxalate

C20H38N4O6 — CID 57210877

IUPACbis[4-[(3-amino-2,2-dimethylpropyl)amino]-4-oxobutyl] oxalate
SMILESCC(C)(CN)CNC(=O)CCCOC(=O)C(=O)OCCCC(=O)NCC(C)(C)CN
InChIInChI=1S/C20H38N4O6/c1-19(2,11-21)13-23-15(25)7-5-9-29-17(27)18(28)30-10-6-8-16(26)24-14-20(3,4)12-22/h5-14,21-22H2,1-4H3,(H,23,25)(H,24,26)
InChIKeyGLTRFBDGXYSGQW-UHFFFAOYSA-N
MW430.55 g/mol
LogP-0.16
Rot. Bonds14

About bis[4-[(3-amino-2,2-dimethylpropyl)amino]-4-oxobutyl] oxalate

bis[4-[(3-amino-2,2-dimethylpropyl)amino]-4-oxobutyl] oxalate (PubChem CID 57210877) has the molecular formula C20H38N4O6 and a molecular weight of 430.55 g/mol. Its IUPAC name is bis[4-[(3-amino-2,2-dimethylpropyl)amino]-4-oxobutyl] oxalate.

Molecular Properties

Compound Namebis[4-[(3-amino-2,2-dimethylpropyl)amino]-4-oxobutyl] oxalate
PubChem CID57210877
Molecular FormulaC20H38N4O6
Molecular Weight430.55 g/mol
Exact Mass430.28
IUPAC Namebis[4-[(3-amino-2,2-dimethylpropyl)amino]-4-oxobutyl] oxalate
SMILESCC(C)(CN)CNC(=O)CCCOC(=O)C(=O)OCCCC(=O)NCC(C)(C)CN
InChIInChI=1S/C20H38N4O6/c1-19(2,11-21)13-23-15(25)7-5-9-29-17(27)18(28)30-10-6-8-16(26)24-14-20(3,4)12-22/h5-14,21-22H2,1-4H3,(H,23,25)(H,24,26)
InChIKeyGLTRFBDGXYSGQW-UHFFFAOYSA-N
XLogP-0.16
TPSA162.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 5-0.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-2,2-dimethylpropyl)-4-methoxybutanamide
CID 115365695
[5-[(3-amino-2,2-dimethylpropyl)amino]-5-oxopentyl] nitrate
CID 14799036
N-(3-amino-2,2-dimethylpropyl)-6-methylheptanamide
CID 115271093
N-[3-[3-[3-(3-amino-2,2-dimethylpropoxy)propanoylamino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]hexadecanamide;ethane
CID 171529103
5-amino-N-(3-hydroxy-2,2-dimethylpropyl)pentanamide
CID 115360270
N-(4-amino-2,2-dimethylbutyl)pentanamide
CID 106139700
N-(5-hydroxy-2,2-dimethylpentyl)-4-methoxybutanamide
CID 103899565
N-[2-(aminomethyl)-2-ethylbutyl]-4-ethoxybutanamide
CID 114164021
4-amino-N-(5-hydroxy-2,2-dimethylpentyl)butanamide
CID 106148312
5-amino-N-(4-hydroxy-2,2-dimethylbutyl)pentanamide
CID 106147943
N-[2,2-dimethyl-3-(octanoylamino)propyl]octanamide
CID 5147569
bis[4-[2-(diethylamino)ethylamino]-4-oxobutyl] oxalate
CID 57320771

Frequently Asked Questions

What is the IUPAC name of bis[4-[(3-amino-2,2-dimethylpropyl)amino]-4-oxobutyl] oxalate?
The IUPAC name of bis[4-[(3-amino-2,2-dimethylpropyl)amino]-4-oxobutyl] oxalate (CID 57210877) is bis[4-[(3-amino-2,2-dimethylpropyl)amino]-4-oxobutyl] oxalate.
What is the SMILES notation for bis[4-[(3-amino-2,2-dimethylpropyl)amino]-4-oxobutyl] oxalate?
The canonical SMILES for bis[4-[(3-amino-2,2-dimethylpropyl)amino]-4-oxobutyl] oxalate is CC(C)(CN)CNC(=O)CCCOC(=O)C(=O)OCCCC(=O)NCC(C)(C)CN.
What is the InChIKey of bis[4-[(3-amino-2,2-dimethylpropyl)amino]-4-oxobutyl] oxalate?
The InChIKey is GLTRFBDGXYSGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4O6/c1-19(2,11-21)13-23-15(25)7-5-9-29-17(27)18(28)30-10-6-8-16(26)24-14-20(3,4)12-22/h5-14,21-22H2,1-4H3,(H,23,25)(H,24,26).
What are the key properties of bis[4-[(3-amino-2,2-dimethylpropyl)amino]-4-oxobutyl] oxalate?
bis[4-[(3-amino-2,2-dimethylpropyl)amino]-4-oxobutyl] oxalate has a molecular weight of 430.55 g/mol, XLogP of -0.16, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[(3-amino-2,2-dimethylpropyl)amino]-4-oxobutyl] oxalate is sourced from PubChem (CID 57210877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).