tert-butyl (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;tert-butyl (2S)-9-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxoundecanoate;2-methylbutanoic acid

C41H79N3O11 — CID 159899433

IUPACtert-butyl (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;tert-butyl (2S)-9-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxoundecanoate;2-methylbutanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C.CCC(C)C(=O)CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.CCC(C)C(=O)O
InChIInChI=1S/C21H39NO5.C15H30N2O4.C5H10O2/c1-9-15(2)17(23)14-12-10-11-13-16(18(24)26-20(3,4)5)22-19(25)27-21(6,7)8;1-14(2,3)20-12(18)11(9-7-8-10-16)17-13(19)21-15(4,5)6;1-3-4(2)5(6)7/h15-16H,9-14H2,1-8H3,(H,22,25);11H,7-10,16H2,1-6H3,(H,17,19);4H,3H2,1-2H3,(H,6,7)/t15?,16-;11-;/m00./s1
InChIKeyNVTNLCGNRAPWKO-OSONTZCOSA-N
MW790.09 g/mol
LogP8.25
Rot. Bonds18

About tert-butyl (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;tert-butyl (2S)-9-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxoundecanoate;2-methylbutanoic acid

tert-butyl (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;tert-butyl (2S)-9-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxoundecanoate;2-methylbutanoic acid (PubChem CID 159899433) has the molecular formula C41H79N3O11 and a molecular weight of 790.09 g/mol. Its IUPAC name is tert-butyl (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;tert-butyl (2S)-9-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxoundecanoate;2-methylbutanoic acid.

Molecular Properties

Compound Nametert-butyl (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;tert-butyl (2S)-9-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxoundecanoate;2-methylbutanoic acid
PubChem CID159899433
Molecular FormulaC41H79N3O11
Molecular Weight790.09 g/mol
Exact Mass789.57
IUPAC Nametert-butyl (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;tert-butyl (2S)-9-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxoundecanoate;2-methylbutanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C.CCC(C)C(=O)CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.CCC(C)C(=O)O
InChIInChI=1S/C21H39NO5.C15H30N2O4.C5H10O2/c1-9-15(2)17(23)14-12-10-11-13-16(18(24)26-20(3,4)5)22-19(25)27-21(6,7)8;1-14(2,3)20-12(18)11(9-7-8-10-16)17-13(19)21-15(4,5)6;1-3-4(2)5(6)7/h15-16H,9-14H2,1-8H3,(H,22,25);11H,7-10,16H2,1-6H3,(H,17,19);4H,3H2,1-2H3,(H,6,7)/t15?,16-;11-;/m00./s1
InChIKeyNVTNLCGNRAPWKO-OSONTZCOSA-N
XLogP8.25
TPSA209.65 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500790.09
LogP ≤ 58.25
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 tert-butyl (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;tert-butyl (2S)-9-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxoundecanoate;2-methylbutanoic acid with MolForge

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Related Compounds

tert-butyl 6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 18185129
tert-butyl (2S)-6-(15N)azanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride
CID 159470868
methyl (2S)-7-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
CID 145364807
tert-butyl (2S)-6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 170738223
2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]pentanoic acid
CID 88772976
11-amino-3-methylundecan-4-one
CID 176580818
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioic acid
CID 12879022
tert-butyl (2S)-6-amino-2-(4-aminobutanoylamino)hexanoate
CID 164575019
tert-butyl 18-[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-18-oxooctadecanoate
CID 135285219
tert-butyl N-[(2R)-7-aminoheptan-2-yl]carbamate;hydrochloride
CID 167718807
tert-butyl (2R)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 86315819
tert-butyl (2S)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 10924706

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;tert-butyl (2S)-9-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxoundecanoate;2-methylbutanoic acid?
The IUPAC name of tert-butyl (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;tert-butyl (2S)-9-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxoundecanoate;2-methylbutanoic acid (CID 159899433) is tert-butyl (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;tert-butyl (2S)-9-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxoundecanoate;2-methylbutanoic acid.
What is the SMILES notation for tert-butyl (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;tert-butyl (2S)-9-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxoundecanoate;2-methylbutanoic acid?
The canonical SMILES for tert-butyl (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;tert-butyl (2S)-9-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxoundecanoate;2-methylbutanoic acid is CC(C)(C)OC(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C.CCC(C)C(=O)CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.CCC(C)C(=O)O.
What is the InChIKey of tert-butyl (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;tert-butyl (2S)-9-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxoundecanoate;2-methylbutanoic acid?
The InChIKey is NVTNLCGNRAPWKO-OSONTZCOSA-N. The full InChI is InChI=1S/C21H39NO5.C15H30N2O4.C5H10O2/c1-9-15(2)17(23)14-12-10-11-13-16(18(24)26-20(3,4)5)22-19(25)27-21(6,7)8;1-14(2,3)20-12(18)11(9-7-8-10-16)17-13(19)21-15(4,5)6;1-3-4(2)5(6)7/h15-16H,9-14H2,1-8H3,(H,22,25);11H,7-10,16H2,1-6H3,(H,17,19);4H,3H2,1-2H3,(H,6,7)/t15?,16-;11-;/m00./s1.
What are the key properties of tert-butyl (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;tert-butyl (2S)-9-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxoundecanoate;2-methylbutanoic acid?
tert-butyl (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;tert-butyl (2S)-9-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxoundecanoate;2-methylbutanoic acid has a molecular weight of 790.09 g/mol, XLogP of 8.25, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;tert-butyl (2S)-9-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxoundecanoate;2-methylbutanoic acid is sourced from PubChem (CID 159899433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).