ethyl 3-[3-[(3-ethoxy-3-oxopropyl)-(trimethyl-λ4-sulfanyl)amino]propyl-propan-2-ylamino]propanoate

C19H40N2O4S — CID 155072848

IUPACethyl 3-[3-[(3-ethoxy-3-oxopropyl)-(trimethyl-λ4-sulfanyl)amino]propyl-propan-2-ylamino]propanoate
SMILESCCOC(=O)CCN(CCCN(CCC(=O)OCC)S(C)(C)C)C(C)C
InChIInChI=1S/C19H40N2O4S/c1-8-24-18(22)11-15-20(17(3)4)13-10-14-21(26(5,6)7)16-12-19(23)25-9-2/h17H,8-16H2,1-7H3
InChIKeyHTKFRLKBOQFVJI-UHFFFAOYSA-N
MW392.61 g/mol
LogP2.90
Rot. Bonds14

About ethyl 3-[3-[(3-ethoxy-3-oxopropyl)-(trimethyl-λ4-sulfanyl)amino]propyl-propan-2-ylamino]propanoate

ethyl 3-[3-[(3-ethoxy-3-oxopropyl)-(trimethyl-λ4-sulfanyl)amino]propyl-propan-2-ylamino]propanoate (PubChem CID 155072848) has the molecular formula C19H40N2O4S and a molecular weight of 392.61 g/mol. Its IUPAC name is ethyl 3-[3-[(3-ethoxy-3-oxopropyl)-(trimethyl-λ4-sulfanyl)amino]propyl-propan-2-ylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-[(3-ethoxy-3-oxopropyl)-(trimethyl-λ4-sulfanyl)amino]propyl-propan-2-ylamino]propanoate
PubChem CID155072848
Molecular FormulaC19H40N2O4S
Molecular Weight392.61 g/mol
Exact Mass392.27
IUPAC Nameethyl 3-[3-[(3-ethoxy-3-oxopropyl)-(trimethyl-λ4-sulfanyl)amino]propyl-propan-2-ylamino]propanoate
SMILESCCOC(=O)CCN(CCCN(CCC(=O)OCC)S(C)(C)C)C(C)C
InChIInChI=1S/C19H40N2O4S/c1-8-24-18(22)11-15-20(17(3)4)13-10-14-21(26(5,6)7)16-12-19(23)25-9-2/h17H,8-16H2,1-7H3
InChIKeyHTKFRLKBOQFVJI-UHFFFAOYSA-N
XLogP2.90
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.61
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[3-[(3-ethoxy-3-oxopropyl)-(trimethyl-λ4-sulfanyl)amino]propyl-propan-2-ylamino]propanoate with MolForge

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Related Compounds

ethyl 3-[methylsulfanyl(propan-2-yl)amino]propanoate
CID 59018172
ethyl 3-[amino(butan-2-yl)amino]propanoate
CID 156543048
ethyl 5-[ethyl(propan-2-yl)amino]-4-oxopentanoate
CID 103484141
ethyl 3-[2-[bis(3-ethoxy-3-oxopropyl)amino]ethyl-(3-ethoxy-3-oxopropyl)amino]propanoate
CID 87322437
4-ethoxy-4-oxobutane-1-sulfonic acid
CID 87764562
ethyl 3-[2-methoxyethyl(pentan-3-yl)amino]propanoate
CID 55004372
diethyl hexanedioate
CID 160747628
ethyl 3-methylsulfonylpropanoate
CID 58565961
ethyl 3-[3-hydroxypropyl(methyl)amino]propanoate
CID 62012804
ethyl 3-[acetyl(dimethylamino)amino]propanoate
CID 3024684
3-[3-ethylsulfonylpropyl(propan-2-yl)amino]propanoic acid
CID 65097829
ethyl 3-[2-fluoropropyl(methyl)amino]propanoate
CID 44521775

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[(3-ethoxy-3-oxopropyl)-(trimethyl-λ4-sulfanyl)amino]propyl-propan-2-ylamino]propanoate?
The IUPAC name of ethyl 3-[3-[(3-ethoxy-3-oxopropyl)-(trimethyl-λ4-sulfanyl)amino]propyl-propan-2-ylamino]propanoate (CID 155072848) is ethyl 3-[3-[(3-ethoxy-3-oxopropyl)-(trimethyl-λ4-sulfanyl)amino]propyl-propan-2-ylamino]propanoate.
What is the SMILES notation for ethyl 3-[3-[(3-ethoxy-3-oxopropyl)-(trimethyl-λ4-sulfanyl)amino]propyl-propan-2-ylamino]propanoate?
The canonical SMILES for ethyl 3-[3-[(3-ethoxy-3-oxopropyl)-(trimethyl-λ4-sulfanyl)amino]propyl-propan-2-ylamino]propanoate is CCOC(=O)CCN(CCCN(CCC(=O)OCC)S(C)(C)C)C(C)C.
What is the InChIKey of ethyl 3-[3-[(3-ethoxy-3-oxopropyl)-(trimethyl-λ4-sulfanyl)amino]propyl-propan-2-ylamino]propanoate?
The InChIKey is HTKFRLKBOQFVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40N2O4S/c1-8-24-18(22)11-15-20(17(3)4)13-10-14-21(26(5,6)7)16-12-19(23)25-9-2/h17H,8-16H2,1-7H3.
What are the key properties of ethyl 3-[3-[(3-ethoxy-3-oxopropyl)-(trimethyl-λ4-sulfanyl)amino]propyl-propan-2-ylamino]propanoate?
ethyl 3-[3-[(3-ethoxy-3-oxopropyl)-(trimethyl-λ4-sulfanyl)amino]propyl-propan-2-ylamino]propanoate has a molecular weight of 392.61 g/mol, XLogP of 2.90, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[(3-ethoxy-3-oxopropyl)-(trimethyl-λ4-sulfanyl)amino]propyl-propan-2-ylamino]propanoate is sourced from PubChem (CID 155072848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).