tert-butyl (3R)-3-[[(2S,3R)-3-hydroxy-4-methoxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]dodecanoate

C28H45NO6 — CID 139749825

IUPACtert-butyl (3R)-3-[[(2S,3R)-3-hydroxy-4-methoxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]dodecanoate
SMILESCCCCCCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)OC
InChIInChI=1S/C28H45NO6/c1-6-7-8-9-10-11-15-18-22(20-24(30)35-28(2,3)4)26(32)29-23(25(31)27(33)34-5)19-21-16-13-12-14-17-21/h12-14,16-17,22-23,25,31H,6-11,15,18-20H2,1-5H3,(H,29,32)/t22-,23+,25-/m1/s1
InChIKeyCKFUFVMYJZZFJG-GIFXNVAJSA-N
MW491.67 g/mol
LogP4.74
Rot. Bonds16

About tert-butyl (3R)-3-[[(2S,3R)-3-hydroxy-4-methoxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]dodecanoate

tert-butyl (3R)-3-[[(2S,3R)-3-hydroxy-4-methoxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]dodecanoate (PubChem CID 139749825) has the molecular formula C28H45NO6 and a molecular weight of 491.67 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[(2S,3R)-3-hydroxy-4-methoxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]dodecanoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[(2S,3R)-3-hydroxy-4-methoxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]dodecanoate
PubChem CID139749825
Molecular FormulaC28H45NO6
Molecular Weight491.67 g/mol
Exact Mass491.32
IUPAC Nametert-butyl (3R)-3-[[(2S,3R)-3-hydroxy-4-methoxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]dodecanoate
SMILESCCCCCCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)OC
InChIInChI=1S/C28H45NO6/c1-6-7-8-9-10-11-15-18-22(20-24(30)35-28(2,3)4)26(32)29-23(25(31)27(33)34-5)19-21-16-13-12-14-17-21/h12-14,16-17,22-23,25,31H,6-11,15,18-20H2,1-5H3,(H,29,32)/t22-,23+,25-/m1/s1
InChIKeyCKFUFVMYJZZFJG-GIFXNVAJSA-N
XLogP4.74
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.67
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (3R)-3-[[(2S,3R)-3-hydroxy-4-methoxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]dodecanoate with MolForge

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Related Compounds

4-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)butanedioate
CID 57301748
methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoylamino]-3-phenylpropanoate
CID 164740978
tert-butyl (3R)-3-(1,3-diacetyloxypropan-2-ylcarbamoyl)dodecanoate
CID 139749837
tert-butyl N-[(2S)-4-(butylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
CID 69027551
tert-butyl (3R)-3-[[(2R,3R)-1,3-diacetyloxybutan-2-yl]carbamoyl]dodecanoate
CID 139749728
methyl (2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate
CID 139813710
ditert-butyl (2S)-2-benzylbutanedioate
CID 148503318
tert-butyl (3R)-3-[[(2S,3R)-3-acetyloxy-5-(methylamino)-5-oxo-1-phenylpentan-2-yl]carbamoyl]-6-(4-chlorophenyl)hexanoate
CID 139749749
(2S)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 11482453
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-[[(2R,3R,4S)-1,3,4-trihydroxyoctadecan-2-yl]amino]propan-2-yl]carbamate
CID 44582163
3-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]nonadecanoic acid
CID 23211096
2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]dodecanoic acid
CID 174448330

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[(2S,3R)-3-hydroxy-4-methoxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]dodecanoate?
The IUPAC name of tert-butyl (3R)-3-[[(2S,3R)-3-hydroxy-4-methoxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]dodecanoate (CID 139749825) is tert-butyl (3R)-3-[[(2S,3R)-3-hydroxy-4-methoxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]dodecanoate.
What is the SMILES notation for tert-butyl (3R)-3-[[(2S,3R)-3-hydroxy-4-methoxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]dodecanoate?
The canonical SMILES for tert-butyl (3R)-3-[[(2S,3R)-3-hydroxy-4-methoxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]dodecanoate is CCCCCCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)OC.
What is the InChIKey of tert-butyl (3R)-3-[[(2S,3R)-3-hydroxy-4-methoxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]dodecanoate?
The InChIKey is CKFUFVMYJZZFJG-GIFXNVAJSA-N. The full InChI is InChI=1S/C28H45NO6/c1-6-7-8-9-10-11-15-18-22(20-24(30)35-28(2,3)4)26(32)29-23(25(31)27(33)34-5)19-21-16-13-12-14-17-21/h12-14,16-17,22-23,25,31H,6-11,15,18-20H2,1-5H3,(H,29,32)/t22-,23+,25-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[(2S,3R)-3-hydroxy-4-methoxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]dodecanoate?
tert-butyl (3R)-3-[[(2S,3R)-3-hydroxy-4-methoxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]dodecanoate has a molecular weight of 491.67 g/mol, XLogP of 4.74, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[(2S,3R)-3-hydroxy-4-methoxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]dodecanoate is sourced from PubChem (CID 139749825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).