[(3R)-1-aminodecan-3-yl] dodecanoate;tert-butyl (4S)-4-[[(3R)-3-dodecanoyloxydecyl]carbamoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid

C66H126N4O13 — CID 158008115

IUPAC[(3R)-1-aminodecan-3-yl] dodecanoate;tert-butyl (4S)-4-[[(3R)-3-dodecanoyloxydecyl]carbamoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1[C@H](C(=O)O)COC1(C)C.CCCCCCCCCCCC(=O)O[C@@H](CCN)CCCCCCC.CCCCCCCCCCCC(=O)O[C@H](CCCCCCC)CCNC(=O)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C33H62N2O6.C22H45NO2.C11H19NO5/c1-8-10-12-14-15-16-17-19-21-23-29(36)40-27(22-20-18-13-11-9-2)24-25-34-30(37)28-26-39-33(6,7)35(28)31(38)41-32(3,4)5;1-3-5-7-9-10-11-12-14-16-18-22(24)25-21(19-20-23)17-15-13-8-6-4-2;1-10(2,3)17-9(15)12-7(8(13)14)6-16-11(12,4)5/h27-28H,8-26H2,1-7H3,(H,34,37);21H,3-20,23H2,1-2H3;7H,6H2,1-5H3,(H,13,14)/t27-,28+;21-;7-/m110/s1
InChIKeyFENVHLFRGSASCE-HEGMHWNLSA-N
MW1183.75 g/mol
LogP16.03
Rot. Bonds41

About [(3R)-1-aminodecan-3-yl] dodecanoate;tert-butyl (4S)-4-[[(3R)-3-dodecanoyloxydecyl]carbamoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid

[(3R)-1-aminodecan-3-yl] dodecanoate;tert-butyl (4S)-4-[[(3R)-3-dodecanoyloxydecyl]carbamoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid (PubChem CID 158008115) has the molecular formula C66H126N4O13 and a molecular weight of 1183.75 g/mol. Its IUPAC name is [(3R)-1-aminodecan-3-yl] dodecanoate;tert-butyl (4S)-4-[[(3R)-3-dodecanoyloxydecyl]carbamoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid.

Molecular Properties

Compound Name[(3R)-1-aminodecan-3-yl] dodecanoate;tert-butyl (4S)-4-[[(3R)-3-dodecanoyloxydecyl]carbamoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid
PubChem CID158008115
Molecular FormulaC66H126N4O13
Molecular Weight1183.75 g/mol
Exact Mass1182.93
IUPAC Name[(3R)-1-aminodecan-3-yl] dodecanoate;tert-butyl (4S)-4-[[(3R)-3-dodecanoyloxydecyl]carbamoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1[C@H](C(=O)O)COC1(C)C.CCCCCCCCCCCC(=O)O[C@@H](CCN)CCCCCCC.CCCCCCCCCCCC(=O)O[C@H](CCCCCCC)CCNC(=O)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C33H62N2O6.C22H45NO2.C11H19NO5/c1-8-10-12-14-15-16-17-19-21-23-29(36)40-27(22-20-18-13-11-9-2)24-25-34-30(37)28-26-39-33(6,7)35(28)31(38)41-32(3,4)5;1-3-5-7-9-10-11-12-14-16-18-22(24)25-21(19-20-23)17-15-13-8-6-4-2;1-10(2,3)17-9(15)12-7(8(13)14)6-16-11(12,4)5/h27-28H,8-26H2,1-7H3,(H,34,37);21H,3-20,23H2,1-2H3;7H,6H2,1-5H3,(H,13,14)/t27-,28+;21-;7-/m110/s1
InChIKeyFENVHLFRGSASCE-HEGMHWNLSA-N
XLogP16.03
TPSA222.56 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds41
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001183.75
LogP ≤ 516.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(3R)-1-aminodecan-3-yl] dodecanoate;tert-butyl (4S)-4-[[(3R)-3-dodecanoyloxydecyl]carbamoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid with MolForge

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Related Compounds

[(3R)-1-[[(2S)-2-amino-3-hydroxypropanoyl]amino]decan-3-yl] dodecanoate;tert-butyl (4S)-4-[[(3R)-3-dodecanoyloxydecyl]carbamoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 157200015
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
heptadecan-9-yl 8-aminooctanoate
CID 129073840
hexadecan-7-yl 6-aminohexanoate
CID 162516295
1-O-tert-butyl 2-O-(8-oxo-8-tridecan-7-yloxyoctyl) (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 169203793
icosan-8-yl dodecanoate
CID 175390267
undecan-6-yl octadecanoate
CID 164901581
icosan-10-yl decanoate
CID 152733830
octacosan-10-yl octadecanoate
CID 158256200

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-aminodecan-3-yl] dodecanoate;tert-butyl (4S)-4-[[(3R)-3-dodecanoyloxydecyl]carbamoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid?
The IUPAC name of [(3R)-1-aminodecan-3-yl] dodecanoate;tert-butyl (4S)-4-[[(3R)-3-dodecanoyloxydecyl]carbamoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid (CID 158008115) is [(3R)-1-aminodecan-3-yl] dodecanoate;tert-butyl (4S)-4-[[(3R)-3-dodecanoyloxydecyl]carbamoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid.
What is the SMILES notation for [(3R)-1-aminodecan-3-yl] dodecanoate;tert-butyl (4S)-4-[[(3R)-3-dodecanoyloxydecyl]carbamoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid?
The canonical SMILES for [(3R)-1-aminodecan-3-yl] dodecanoate;tert-butyl (4S)-4-[[(3R)-3-dodecanoyloxydecyl]carbamoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid is CC(C)(C)OC(=O)N1[C@H](C(=O)O)COC1(C)C.CCCCCCCCCCCC(=O)O[C@@H](CCN)CCCCCCC.CCCCCCCCCCCC(=O)O[C@H](CCCCCCC)CCNC(=O)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of [(3R)-1-aminodecan-3-yl] dodecanoate;tert-butyl (4S)-4-[[(3R)-3-dodecanoyloxydecyl]carbamoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid?
The InChIKey is FENVHLFRGSASCE-HEGMHWNLSA-N. The full InChI is InChI=1S/C33H62N2O6.C22H45NO2.C11H19NO5/c1-8-10-12-14-15-16-17-19-21-23-29(36)40-27(22-20-18-13-11-9-2)24-25-34-30(37)28-26-39-33(6,7)35(28)31(38)41-32(3,4)5;1-3-5-7-9-10-11-12-14-16-18-22(24)25-21(19-20-23)17-15-13-8-6-4-2;1-10(2,3)17-9(15)12-7(8(13)14)6-16-11(12,4)5/h27-28H,8-26H2,1-7H3,(H,34,37);21H,3-20,23H2,1-2H3;7H,6H2,1-5H3,(H,13,14)/t27-,28+;21-;7-/m110/s1.
What are the key properties of [(3R)-1-aminodecan-3-yl] dodecanoate;tert-butyl (4S)-4-[[(3R)-3-dodecanoyloxydecyl]carbamoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid?
[(3R)-1-aminodecan-3-yl] dodecanoate;tert-butyl (4S)-4-[[(3R)-3-dodecanoyloxydecyl]carbamoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid has a molecular weight of 1183.75 g/mol, XLogP of 16.03, 41 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-aminodecan-3-yl] dodecanoate;tert-butyl (4S)-4-[[(3R)-3-dodecanoyloxydecyl]carbamoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid is sourced from PubChem (CID 158008115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).