tert-butyl (3R)-3-[[(2R,3R)-1,3-diacetyloxybutan-2-yl]carbamoyl]dodecanoate

C25H45NO7 — CID 139749728

IUPACtert-butyl (3R)-3-[[(2R,3R)-1,3-diacetyloxybutan-2-yl]carbamoyl]dodecanoate
SMILESCCCCCCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N[C@H](COC(C)=O)[C@@H](C)OC(C)=O
InChIInChI=1S/C25H45NO7/c1-8-9-10-11-12-13-14-15-21(16-23(29)33-25(5,6)7)24(30)26-22(17-31-19(3)27)18(2)32-20(4)28/h18,21-22H,8-17H2,1-7H3,(H,26,30)/t18-,21-,22-/m1/s1
InChIKeyHBEUKYGKLVXONH-STZQEDGTSA-N
MW471.64 g/mol
LogP4.47
Rot. Bonds16

About tert-butyl (3R)-3-[[(2R,3R)-1,3-diacetyloxybutan-2-yl]carbamoyl]dodecanoate

tert-butyl (3R)-3-[[(2R,3R)-1,3-diacetyloxybutan-2-yl]carbamoyl]dodecanoate (PubChem CID 139749728) has the molecular formula C25H45NO7 and a molecular weight of 471.64 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[(2R,3R)-1,3-diacetyloxybutan-2-yl]carbamoyl]dodecanoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[(2R,3R)-1,3-diacetyloxybutan-2-yl]carbamoyl]dodecanoate
PubChem CID139749728
Molecular FormulaC25H45NO7
Molecular Weight471.64 g/mol
Exact Mass471.32
IUPAC Nametert-butyl (3R)-3-[[(2R,3R)-1,3-diacetyloxybutan-2-yl]carbamoyl]dodecanoate
SMILESCCCCCCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N[C@H](COC(C)=O)[C@@H](C)OC(C)=O
InChIInChI=1S/C25H45NO7/c1-8-9-10-11-12-13-14-15-21(16-23(29)33-25(5,6)7)24(30)26-22(17-31-19(3)27)18(2)32-20(4)28/h18,21-22H,8-17H2,1-7H3,(H,26,30)/t18-,21-,22-/m1/s1
InChIKeyHBEUKYGKLVXONH-STZQEDGTSA-N
XLogP4.47
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.64
LogP ≤ 54.47
H-Bond Donors ≤ 51
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'}

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Related Compounds

tert-butyl (3R)-3-(1,3-diacetyloxypropan-2-ylcarbamoyl)dodecanoate
CID 139749837
[(2S,3R,4S)-3,4-diacetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadecyl] acetate
CID 102154207
tert-butyl (3R)-3-[[(2S,3R)-3-hydroxy-4-methoxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]dodecanoate
CID 139749825
tert-butyl (3R)-3-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]heptanoate
CID 54412999
2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]dodecanoic acid
CID 174448330
tert-butyl 3-methyloctanoate
CID 118562795
tert-butyl (3S)-3-aminodecanoate
CID 165357180
1-O-butyl 3-O-ethyl (2S)-2-[[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]undecanoyl]amino]-2-propan-2-ylpropanedioate
CID 139749878
tert-butyl 3,5-dimethyldodecanoate
CID 118536069
(2S,4R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]nonanoic acid
CID 54031872
(2S,4S)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]nonanoic acid
CID 54031873
1-O-tert-butyl 10-O-pentyl 3-methyldecanedioate
CID 173342671

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[(2R,3R)-1,3-diacetyloxybutan-2-yl]carbamoyl]dodecanoate?
The IUPAC name of tert-butyl (3R)-3-[[(2R,3R)-1,3-diacetyloxybutan-2-yl]carbamoyl]dodecanoate (CID 139749728) is tert-butyl (3R)-3-[[(2R,3R)-1,3-diacetyloxybutan-2-yl]carbamoyl]dodecanoate.
What is the SMILES notation for tert-butyl (3R)-3-[[(2R,3R)-1,3-diacetyloxybutan-2-yl]carbamoyl]dodecanoate?
The canonical SMILES for tert-butyl (3R)-3-[[(2R,3R)-1,3-diacetyloxybutan-2-yl]carbamoyl]dodecanoate is CCCCCCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N[C@H](COC(C)=O)[C@@H](C)OC(C)=O.
What is the InChIKey of tert-butyl (3R)-3-[[(2R,3R)-1,3-diacetyloxybutan-2-yl]carbamoyl]dodecanoate?
The InChIKey is HBEUKYGKLVXONH-STZQEDGTSA-N. The full InChI is InChI=1S/C25H45NO7/c1-8-9-10-11-12-13-14-15-21(16-23(29)33-25(5,6)7)24(30)26-22(17-31-19(3)27)18(2)32-20(4)28/h18,21-22H,8-17H2,1-7H3,(H,26,30)/t18-,21-,22-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[(2R,3R)-1,3-diacetyloxybutan-2-yl]carbamoyl]dodecanoate?
tert-butyl (3R)-3-[[(2R,3R)-1,3-diacetyloxybutan-2-yl]carbamoyl]dodecanoate has a molecular weight of 471.64 g/mol, XLogP of 4.47, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[(2R,3R)-1,3-diacetyloxybutan-2-yl]carbamoyl]dodecanoate is sourced from PubChem (CID 139749728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).