[(2S)-2-[2-[[(2S)-1-(2,2-dimethylpropanoyloxy)butan-2-yl]amino]ethylamino]butyl] 2,2-dimethylpropanoate

C20H40N2O4 — CID 171348747

IUPAC[(2S)-2-[2-[[(2S)-1-(2,2-dimethylpropanoyloxy)butan-2-yl]amino]ethylamino]butyl] 2,2-dimethylpropanoate
SMILESCC[C@@H](COC(=O)C(C)(C)C)NCCN[C@@H](CC)COC(=O)C(C)(C)C
InChIInChI=1S/C20H40N2O4/c1-9-15(13-25-17(23)19(3,4)5)21-11-12-22-16(10-2)14-26-18(24)20(6,7)8/h15-16,21-22H,9-14H2,1-8H3/t15-,16-/m0/s1
InChIKeyJZPTUWHARRWKQZ-HOTGVXAUSA-N
MW372.55 g/mol
LogP2.90
Rot. Bonds11

About [(2S)-2-[2-[[(2S)-1-(2,2-dimethylpropanoyloxy)butan-2-yl]amino]ethylamino]butyl] 2,2-dimethylpropanoate

[(2S)-2-[2-[[(2S)-1-(2,2-dimethylpropanoyloxy)butan-2-yl]amino]ethylamino]butyl] 2,2-dimethylpropanoate (PubChem CID 171348747) has the molecular formula C20H40N2O4 and a molecular weight of 372.55 g/mol. Its IUPAC name is [(2S)-2-[2-[[(2S)-1-(2,2-dimethylpropanoyloxy)butan-2-yl]amino]ethylamino]butyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S)-2-[2-[[(2S)-1-(2,2-dimethylpropanoyloxy)butan-2-yl]amino]ethylamino]butyl] 2,2-dimethylpropanoate
PubChem CID171348747
Molecular FormulaC20H40N2O4
Molecular Weight372.55 g/mol
Exact Mass372.30
IUPAC Name[(2S)-2-[2-[[(2S)-1-(2,2-dimethylpropanoyloxy)butan-2-yl]amino]ethylamino]butyl] 2,2-dimethylpropanoate
SMILESCC[C@@H](COC(=O)C(C)(C)C)NCCN[C@@H](CC)COC(=O)C(C)(C)C
InChIInChI=1S/C20H40N2O4/c1-9-15(13-25-17(23)19(3,4)5)21-11-12-22-16(10-2)14-26-18(24)20(6,7)8/h15-16,21-22H,9-14H2,1-8H3/t15-,16-/m0/s1
InChIKeyJZPTUWHARRWKQZ-HOTGVXAUSA-N
XLogP2.90
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.55
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S)-2-[2-[[(2S)-1-(2,2-dimethylpropanoyloxy)butan-2-yl]amino]ethylamino]butyl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

2-(propylamino)butyl 2,2,2-trifluoroacetate
CID 82532524
2-(3-methylbutylamino)butyl 2,2,2-trifluoroacetate
CID 82531905
2-methylbutyl 2,2-dimethylpropanoate
CID 20746726
[(2R)-2-(chloroamino)-3-sulfanylpropyl] 2,2-dimethylpropanoate
CID 143825709
[3-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 2,2-dimethylpropanoate
CID 59464527
[2-(2,2-dimethylpropanoyloxymethyl)-3,3-dimethylbutyl] 2,2-dimethylpropanoate
CID 169049082
2-(ethylamino)butyl acetate
CID 171564336
[(2S)-2-amino-3-methylbutyl] 2,2-dimethylpropanoate
CID 89201508
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
2,3-dichloropropyl 2,2-dimethylpropanoate
CID 102162680
[(2S,3R,4R,5R)-3,4,5-trihydroxy-2,4-dimethylheptyl] 2,2-dimethylpropanoate
CID 162953258
5-methylheptyl 2,2-dimethylpropanoate
CID 174762068

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[2-[[(2S)-1-(2,2-dimethylpropanoyloxy)butan-2-yl]amino]ethylamino]butyl] 2,2-dimethylpropanoate?
The IUPAC name of [(2S)-2-[2-[[(2S)-1-(2,2-dimethylpropanoyloxy)butan-2-yl]amino]ethylamino]butyl] 2,2-dimethylpropanoate (CID 171348747) is [(2S)-2-[2-[[(2S)-1-(2,2-dimethylpropanoyloxy)butan-2-yl]amino]ethylamino]butyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S)-2-[2-[[(2S)-1-(2,2-dimethylpropanoyloxy)butan-2-yl]amino]ethylamino]butyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2S)-2-[2-[[(2S)-1-(2,2-dimethylpropanoyloxy)butan-2-yl]amino]ethylamino]butyl] 2,2-dimethylpropanoate is CC[C@@H](COC(=O)C(C)(C)C)NCCN[C@@H](CC)COC(=O)C(C)(C)C.
What is the InChIKey of [(2S)-2-[2-[[(2S)-1-(2,2-dimethylpropanoyloxy)butan-2-yl]amino]ethylamino]butyl] 2,2-dimethylpropanoate?
The InChIKey is JZPTUWHARRWKQZ-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H40N2O4/c1-9-15(13-25-17(23)19(3,4)5)21-11-12-22-16(10-2)14-26-18(24)20(6,7)8/h15-16,21-22H,9-14H2,1-8H3/t15-,16-/m0/s1.
What are the key properties of [(2S)-2-[2-[[(2S)-1-(2,2-dimethylpropanoyloxy)butan-2-yl]amino]ethylamino]butyl] 2,2-dimethylpropanoate?
[(2S)-2-[2-[[(2S)-1-(2,2-dimethylpropanoyloxy)butan-2-yl]amino]ethylamino]butyl] 2,2-dimethylpropanoate has a molecular weight of 372.55 g/mol, XLogP of 2.90, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[2-[[(2S)-1-(2,2-dimethylpropanoyloxy)butan-2-yl]amino]ethylamino]butyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 171348747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).