3-(tert-butylamino)-N-[3-[ethyl(methylsulfonyl)amino]propyl]propanamide

C13H29N3O3S — CID 61014626

IUPAC3-(tert-butylamino)-N-[3-[ethyl(methylsulfonyl)amino]propyl]propanamide
SMILESCCN(CCCNC(=O)CCNC(C)(C)C)S(C)(=O)=O
InChIInChI=1S/C13H29N3O3S/c1-6-16(20(5,18)19)11-7-9-14-12(17)8-10-15-13(2,3)4/h15H,6-11H2,1-5H3,(H,14,17)
InChIKeyIETHEUAVSOAHPE-UHFFFAOYSA-N
MW307.46 g/mol
LogP0.55
Rot. Bonds9

About 3-(tert-butylamino)-N-[3-[ethyl(methylsulfonyl)amino]propyl]propanamide

3-(tert-butylamino)-N-[3-[ethyl(methylsulfonyl)amino]propyl]propanamide (PubChem CID 61014626) has the molecular formula C13H29N3O3S and a molecular weight of 307.46 g/mol. Its IUPAC name is 3-(tert-butylamino)-N-[3-[ethyl(methylsulfonyl)amino]propyl]propanamide.

Molecular Properties

Compound Name3-(tert-butylamino)-N-[3-[ethyl(methylsulfonyl)amino]propyl]propanamide
PubChem CID61014626
Molecular FormulaC13H29N3O3S
Molecular Weight307.46 g/mol
Exact Mass307.19
IUPAC Name3-(tert-butylamino)-N-[3-[ethyl(methylsulfonyl)amino]propyl]propanamide
SMILESCCN(CCCNC(=O)CCNC(C)(C)C)S(C)(=O)=O
InChIInChI=1S/C13H29N3O3S/c1-6-16(20(5,18)19)11-7-9-14-12(17)8-10-15-13(2,3)4/h15H,6-11H2,1-5H3,(H,14,17)
InChIKeyIETHEUAVSOAHPE-UHFFFAOYSA-N
XLogP0.55
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 50.55
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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Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylamino)-N-[3-[ethyl(methylsulfonyl)amino]propyl]propanamide?
The IUPAC name of 3-(tert-butylamino)-N-[3-[ethyl(methylsulfonyl)amino]propyl]propanamide (CID 61014626) is 3-(tert-butylamino)-N-[3-[ethyl(methylsulfonyl)amino]propyl]propanamide.
What is the SMILES notation for 3-(tert-butylamino)-N-[3-[ethyl(methylsulfonyl)amino]propyl]propanamide?
The canonical SMILES for 3-(tert-butylamino)-N-[3-[ethyl(methylsulfonyl)amino]propyl]propanamide is CCN(CCCNC(=O)CCNC(C)(C)C)S(C)(=O)=O.
What is the InChIKey of 3-(tert-butylamino)-N-[3-[ethyl(methylsulfonyl)amino]propyl]propanamide?
The InChIKey is IETHEUAVSOAHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3O3S/c1-6-16(20(5,18)19)11-7-9-14-12(17)8-10-15-13(2,3)4/h15H,6-11H2,1-5H3,(H,14,17).
What are the key properties of 3-(tert-butylamino)-N-[3-[ethyl(methylsulfonyl)amino]propyl]propanamide?
3-(tert-butylamino)-N-[3-[ethyl(methylsulfonyl)amino]propyl]propanamide has a molecular weight of 307.46 g/mol, XLogP of 0.55, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylamino)-N-[3-[ethyl(methylsulfonyl)amino]propyl]propanamide is sourced from PubChem (CID 61014626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).