tert-butyl 2-[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-6-[(dodecylamino)methyl]benzoate

C35H61N3O5 — CID 118513303

IUPACtert-butyl 2-[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-6-[(dodecylamino)methyl]benzoate
SMILESCCCCCCCCCCCCNCc1cccc(C(=O)[C@H](CCCCN)NC(=O)OC(C)(C)C)c1C(=O)OC(C)(C)C
InChIInChI=1S/C35H61N3O5/c1-8-9-10-11-12-13-14-15-16-19-25-37-26-27-21-20-22-28(30(27)32(40)42-34(2,3)4)31(39)29(23-17-18-24-36)38-33(41)43-35(5,6)7/h20-22,29,37H,8-19,23-26,36H2,1-7H3,(H,38,41)/t29-/m0/s1
InChIKeyUPFRAZANYSZTCJ-LJAQVGFWSA-N
MW603.89 g/mol
LogP7.86
Rot. Bonds21

About tert-butyl 2-[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-6-[(dodecylamino)methyl]benzoate

tert-butyl 2-[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-6-[(dodecylamino)methyl]benzoate (PubChem CID 118513303) has the molecular formula C35H61N3O5 and a molecular weight of 603.89 g/mol. Its IUPAC name is tert-butyl 2-[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-6-[(dodecylamino)methyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-6-[(dodecylamino)methyl]benzoate
PubChem CID118513303
Molecular FormulaC35H61N3O5
Molecular Weight603.89 g/mol
Exact Mass603.46
IUPAC Nametert-butyl 2-[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-6-[(dodecylamino)methyl]benzoate
SMILESCCCCCCCCCCCCNCc1cccc(C(=O)[C@H](CCCCN)NC(=O)OC(C)(C)C)c1C(=O)OC(C)(C)C
InChIInChI=1S/C35H61N3O5/c1-8-9-10-11-12-13-14-15-16-19-25-37-26-27-21-20-22-28(30(27)32(40)42-34(2,3)4)31(39)29(23-17-18-24-36)38-33(41)43-35(5,6)7/h20-22,29,37H,8-19,23-26,36H2,1-7H3,(H,38,41)/t29-/m0/s1
InChIKeyUPFRAZANYSZTCJ-LJAQVGFWSA-N
XLogP7.86
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.89
LogP ≤ 57.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-6-[(dodecylamino)methyl]benzoate with MolForge

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Related Compounds

tert-butyl N-[(2S)-6-amino-1-(2-benzoylphenyl)-1-oxohexan-2-yl]carbamate
CID 162773275
tert-butyl N-[(2S)-6-amino-1-[2-[di(tetradecyl)amino]ethylamino]-1-oxohexan-2-yl]carbamate
CID 123484392
tert-butyl N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxoheptan-2-yl]amino]-1-oxohexan-2-yl]carbamate
CID 59033722
methyl (2S)-7-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
CID 145364807
N-(anthracen-9-ylmethyl)octan-1-amine;(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 131744334
tert-butyl N-[(2R)-1-(3-fluoro-2-methylphenyl)-1-oxopentan-2-yl]carbamate
CID 156785102
tert-butyl 6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 18185129
tert-butyl N-[1-(octylamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 123530299
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid
CID 25131811
tert-butyl (2S)-6-(15N)azanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride
CID 159470868
2-N-[(2S)-6-amino-1-(hexadecylamino)-1-oxohexan-2-yl]-1-N-propan-2-ylbenzene-1,2-dicarboxamide
CID 139804241
acetic acid;tert-butyl N-[(2S)-6-amino-1-(4-ethylanilino)-1-oxohexan-2-yl]carbamate
CID 158633457

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-6-[(dodecylamino)methyl]benzoate?
The IUPAC name of tert-butyl 2-[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-6-[(dodecylamino)methyl]benzoate (CID 118513303) is tert-butyl 2-[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-6-[(dodecylamino)methyl]benzoate.
What is the SMILES notation for tert-butyl 2-[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-6-[(dodecylamino)methyl]benzoate?
The canonical SMILES for tert-butyl 2-[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-6-[(dodecylamino)methyl]benzoate is CCCCCCCCCCCCNCc1cccc(C(=O)[C@H](CCCCN)NC(=O)OC(C)(C)C)c1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-6-[(dodecylamino)methyl]benzoate?
The InChIKey is UPFRAZANYSZTCJ-LJAQVGFWSA-N. The full InChI is InChI=1S/C35H61N3O5/c1-8-9-10-11-12-13-14-15-16-19-25-37-26-27-21-20-22-28(30(27)32(40)42-34(2,3)4)31(39)29(23-17-18-24-36)38-33(41)43-35(5,6)7/h20-22,29,37H,8-19,23-26,36H2,1-7H3,(H,38,41)/t29-/m0/s1.
What are the key properties of tert-butyl 2-[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-6-[(dodecylamino)methyl]benzoate?
tert-butyl 2-[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-6-[(dodecylamino)methyl]benzoate has a molecular weight of 603.89 g/mol, XLogP of 7.86, 21 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-6-[(dodecylamino)methyl]benzoate is sourced from PubChem (CID 118513303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).