3-[3-butanoyloxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl butanoate

C19H35NO6 — CID 123332109

IUPAC3-[3-butanoyloxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl butanoate
SMILESCCCC(=O)OCCCN(CCCOC(=O)CCC)C(=O)OC(C)(C)C
InChIInChI=1S/C19H35NO6/c1-6-10-16(21)24-14-8-12-20(18(23)26-19(3,4)5)13-9-15-25-17(22)11-7-2/h6-15H2,1-5H3
InChIKeyNIIMJLRWEKUNFY-UHFFFAOYSA-N
MW373.49 g/mol
LogP3.69
Rot. Bonds12

About 3-[3-butanoyloxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl butanoate

3-[3-butanoyloxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl butanoate (PubChem CID 123332109) has the molecular formula C19H35NO6 and a molecular weight of 373.49 g/mol. Its IUPAC name is 3-[3-butanoyloxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl butanoate.

Molecular Properties

Compound Name3-[3-butanoyloxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl butanoate
PubChem CID123332109
Molecular FormulaC19H35NO6
Molecular Weight373.49 g/mol
Exact Mass373.25
IUPAC Name3-[3-butanoyloxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl butanoate
SMILESCCCC(=O)OCCCN(CCCOC(=O)CCC)C(=O)OC(C)(C)C
InChIInChI=1S/C19H35NO6/c1-6-10-16(21)24-14-8-12-20(18(23)26-19(3,4)5)13-9-15-25-17(22)11-7-2/h6-15H2,1-5H3
InChIKeyNIIMJLRWEKUNFY-UHFFFAOYSA-N
XLogP3.69
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N,N-dipentylcarbamate
CID 65142743
3-[3-formyloxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl (Z)-octadec-9-enoate
CID 138657931
octadec-9-enyl 3-[4-[(3-hept-4-enoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 76688056
tert-butyl N-(5-oxoheptyl)-N-propylcarbamate
CID 89128098
3-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 42656893
tert-butyl N,N-bis(2-hydroxyethyl)carbamate;hexadecanoyl chloride;2-[(2-methylpropan-2-yl)oxycarbonyl-(2-tetradecanoyloxyethyl)amino]ethyl tetradecanoate
CID 162255791
tert-butyl N-butyl-N-(2-chloroethyl)carbamate
CID 114293365
2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(2-sulfanylacetyl)oxyethyl]amino]ethyl 2-sulfanylacetate
CID 91117825
tert-butyl N-(4-aminobutyl)-N-(6-aminohexyl)carbamate
CID 57299810
butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]acetate
CID 87489537
3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-nonylamino]propyl hexanoate
CID 129286483
tert-butyl N,N-bis[2-[7-aminoheptyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate
CID 57136668

Frequently Asked Questions

What is the IUPAC name of 3-[3-butanoyloxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl butanoate?
The IUPAC name of 3-[3-butanoyloxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl butanoate (CID 123332109) is 3-[3-butanoyloxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl butanoate.
What is the SMILES notation for 3-[3-butanoyloxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl butanoate?
The canonical SMILES for 3-[3-butanoyloxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl butanoate is CCCC(=O)OCCCN(CCCOC(=O)CCC)C(=O)OC(C)(C)C.
What is the InChIKey of 3-[3-butanoyloxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl butanoate?
The InChIKey is NIIMJLRWEKUNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35NO6/c1-6-10-16(21)24-14-8-12-20(18(23)26-19(3,4)5)13-9-15-25-17(22)11-7-2/h6-15H2,1-5H3.
What are the key properties of 3-[3-butanoyloxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl butanoate?
3-[3-butanoyloxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl butanoate has a molecular weight of 373.49 g/mol, XLogP of 3.69, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-butanoyloxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl butanoate is sourced from PubChem (CID 123332109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).