[(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

C58H112N4O10 — CID 157200015

IUPAC[(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
SMILESCCCCCCCCCCCC(=O)O[C@H](CCCCCCC)CCNC(=O)[C@@H](N)CO.CCCCCCCCCCCC(=O)O[C@H](CCCCCCC)CCNC(=O)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C33H62N2O6.C25H50N2O4/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;1-3-5-7-9-10-11-12-14-16-18-24(29)31-22(17-15-13-8-6-4-2)19-20-27-25(30)23(26)21-28/h27-28H,8-26H2,1-7H3,(H,34,37);22-23,28H,3-21,26H2,1-2H3,(H,27,30)/t27-,28+;22-,23+/m11/s1
InChIKeyAQRORFHOSIILTE-ZJYGUZDESA-N
MW1025.55 g/mol
LogP13.06
Rot. Bonds43

About [(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

[(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 (PubChem CID 157200015) has the molecular formula C58H112N4O10 and a molecular weight of 1025.55 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID157200015
Molecular FormulaC58H112N4O10
Molecular Weight1025.55 g/mol
Exact Mass1024.84
IUPAC Name[(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
SMILESCCCCCCCCCCCC(=O)O[C@H](CCCCCCC)CCNC(=O)[C@@H](N)CO.CCCCCCCCCCCC(=O)O[C@H](CCCCCCC)CCNC(=O)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C33H62N2O6.C25H50N2O4/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;1-3-5-7-9-10-11-12-14-16-18-24(29)31-22(17-15-13-8-6-4-2)19-20-27-25(30)23(26)21-28/h27-28H,8-26H2,1-7H3,(H,34,37);22-23,28H,3-21,26H2,1-2H3,(H,27,30)/t27-,28+;22-,23+/m11/s1
InChIKeyAQRORFHOSIILTE-ZJYGUZDESA-N
XLogP13.06
TPSA195.82 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds43
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001025.55
LogP ≤ 513.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[(3R)-1-[[(2S)-2-amino-3-hydroxypropanoyl]amino]decan-3-yl] dodecanoate;[(3R)-1-[[(2S)-3-hydroxy-2-(tetradecanoylamino)propanoyl]amino]decan-3-yl] dodecanoate
CID 161300221
hexadecan-8-yl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 134607308
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
1-O-tert-butyl 2-O-(8-oxo-8-tridecan-7-yloxyoctyl) (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 169203793
undecan-6-yl octadecanoate
CID 164901581
icosan-10-yl decanoate
CID 152733830
octacosan-10-yl octadecanoate
CID 158256200
icosan-8-yl dodecanoate
CID 175390267
heptadecan-9-yl hexanoate
CID 163299458
undecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octanoate
CID 146447787

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCCCCCCCC(=O)O[C@H](CCCCCCC)CCNC(=O)[C@@H](N)CO.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-[[(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?
The InChIKey is AQRORFHOSIILTE-ZJYGUZDESA-N. The full InChI is InChI=1S/C33H62N2O6.C25H50N2O4/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;1-3-5-7-9-10-11-12-14-16-18-24(29)31-22(17-15-13-8-6-4-2)19-20-27-25(30)23(26)21-28/h27-28H,8-26H2,1-7H3,(H,34,37);22-23,28H,3-21,26H2,1-2H3,(H,27,30)/t27-,28+;22-,23+/m11/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1025.55 g/mol, XLogP of 13.06, 43 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 157200015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).