4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;nonan-3-yl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C27H52N2O8 — CID 160704343

IUPAC4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;nonan-3-yl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)(C)OC(=O)NCCCC(=O)O.CCCCCCC(CC)OC(=O)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C18H35NO4.C9H17NO4/c1-6-8-9-10-12-15(7-2)22-16(20)13-11-14-19-17(21)23-18(3,4)5;1-9(2,3)14-8(13)10-6-4-5-7(11)12/h15H,6-14H2,1-5H3,(H,19,21);4-6H2,1-3H3,(H,10,13)(H,11,12)
InChIKeyRRAJTDJKMNAMGK-UHFFFAOYSA-N
MW532.72 g/mol
LogP5.96
Rot. Bonds15

About 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;nonan-3-yl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;nonan-3-yl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 160704343) has the molecular formula C27H52N2O8 and a molecular weight of 532.72 g/mol. Its IUPAC name is 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;nonan-3-yl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Name4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;nonan-3-yl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID160704343
Molecular FormulaC27H52N2O8
Molecular Weight532.72 g/mol
Exact Mass532.37
IUPAC Name4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;nonan-3-yl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)(C)OC(=O)NCCCC(=O)O.CCCCCCC(CC)OC(=O)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C18H35NO4.C9H17NO4/c1-6-8-9-10-12-15(7-2)22-16(20)13-11-14-19-17(21)23-18(3,4)5;1-9(2,3)14-8(13)10-6-4-5-7(11)12/h15H,6-14H2,1-5H3,(H,19,21);4-6H2,1-3H3,(H,10,13)(H,11,12)
InChIKeyRRAJTDJKMNAMGK-UHFFFAOYSA-N
XLogP5.96
TPSA140.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.72
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;nonan-3-yl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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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
undecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octanoate
CID 146447787
15-octadecanoyloxyheptadecanoic acid
CID 133049342
6-nonan-3-yloxy-6-oxohexanoic acid
CID 88691174
12-heptadecanoyloxytetradecanoic acid
CID 133049066
7-oxo-7-undecan-3-yloxyheptanoic acid
CID 164591298
13-tetradecanoyloxypentadecanoic acid
CID 133048378
5-icosanoyloxyheptanoic acid
CID 138303172
9-tridecanoyloxytricosanoic acid
CID 138304603
12-tetradecanoyloxyheptadecanoic acid
CID 133048404

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;nonan-3-yl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;nonan-3-yl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 160704343) is 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;nonan-3-yl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;nonan-3-yl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;nonan-3-yl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(C)(C)OC(=O)NCCCC(=O)O.CCCCCCC(CC)OC(=O)CCCNC(=O)OC(C)(C)C.
What is the InChIKey of 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;nonan-3-yl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is RRAJTDJKMNAMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NO4.C9H17NO4/c1-6-8-9-10-12-15(7-2)22-16(20)13-11-14-19-17(21)23-18(3,4)5;1-9(2,3)14-8(13)10-6-4-5-7(11)12/h15H,6-14H2,1-5H3,(H,19,21);4-6H2,1-3H3,(H,10,13)(H,11,12).
What are the key properties of 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;nonan-3-yl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;nonan-3-yl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 532.72 g/mol, XLogP of 5.96, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;nonan-3-yl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 160704343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).