octan-4-yl 3-aminopropanoate;octan-4-yl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C27H54N2O6 — CID 162191362

IUPACoctan-4-yl 3-aminopropanoate;octan-4-yl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCCCC(CCC)OC(=O)CCN.CCCCC(CCC)OC(=O)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H31NO4.C11H23NO2/c1-6-8-10-13(9-7-2)20-14(18)11-12-17-15(19)21-16(3,4)5;1-3-5-7-10(6-4-2)14-11(13)8-9-12/h13H,6-12H2,1-5H3,(H,17,19);10H,3-9,12H2,1-2H3
InChIKeyZQIOVTZKEMHOQN-UHFFFAOYSA-N
MW502.74 g/mol
LogP6.04
Rot. Bonds17

About octan-4-yl 3-aminopropanoate;octan-4-yl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

octan-4-yl 3-aminopropanoate;octan-4-yl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 162191362) has the molecular formula C27H54N2O6 and a molecular weight of 502.74 g/mol. Its IUPAC name is octan-4-yl 3-aminopropanoate;octan-4-yl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nameoctan-4-yl 3-aminopropanoate;octan-4-yl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID162191362
Molecular FormulaC27H54N2O6
Molecular Weight502.74 g/mol
Exact Mass502.40
IUPAC Nameoctan-4-yl 3-aminopropanoate;octan-4-yl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCCCC(CCC)OC(=O)CCN.CCCCC(CCC)OC(=O)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H31NO4.C11H23NO2/c1-6-8-10-13(9-7-2)20-14(18)11-12-17-15(19)21-16(3,4)5;1-3-5-7-10(6-4-2)14-11(13)8-9-12/h13H,6-12H2,1-5H3,(H,17,19);10H,3-9,12H2,1-2H3
InChIKeyZQIOVTZKEMHOQN-UHFFFAOYSA-N
XLogP6.04
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.74
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze octan-4-yl 3-aminopropanoate;octan-4-yl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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Launch Full Analysis

Related Compounds

hexadecan-8-yl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 134607308
nonan-3-yl 6-aminohexanoate;nonan-3-yl 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 160818400
heptadecan-9-yl 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]hexanoate
CID 177094272
8-O-tert-butyl 1-O-decan-4-yl octanedioate
CID 170657128
4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;nonan-3-yl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 160704343
octyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 59559115
undecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octanoate
CID 146447787
[(2R)-3-[bis[2,3-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]propoxy]phosphoryloxy]-2-tetradecanoyloxypropyl] tetradecanoate
CID 177306746
dioctan-4-yl decanedioate
CID 89406892
tert-butyl N-(3-aminooxyhexyl)carbamate
CID 105491431
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 15933116
octan-4-yl octadecanoate
CID 57168711

Frequently Asked Questions

What is the IUPAC name of octan-4-yl 3-aminopropanoate;octan-4-yl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of octan-4-yl 3-aminopropanoate;octan-4-yl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 162191362) is octan-4-yl 3-aminopropanoate;octan-4-yl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for octan-4-yl 3-aminopropanoate;octan-4-yl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for octan-4-yl 3-aminopropanoate;octan-4-yl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCCCC(CCC)OC(=O)CCN.CCCCC(CCC)OC(=O)CCNC(=O)OC(C)(C)C.
What is the InChIKey of octan-4-yl 3-aminopropanoate;octan-4-yl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is ZQIOVTZKEMHOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO4.C11H23NO2/c1-6-8-10-13(9-7-2)20-14(18)11-12-17-15(19)21-16(3,4)5;1-3-5-7-10(6-4-2)14-11(13)8-9-12/h13H,6-12H2,1-5H3,(H,17,19);10H,3-9,12H2,1-2H3.
What are the key properties of octan-4-yl 3-aminopropanoate;octan-4-yl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
octan-4-yl 3-aminopropanoate;octan-4-yl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 502.74 g/mol, XLogP of 6.04, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for octan-4-yl 3-aminopropanoate;octan-4-yl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 162191362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).