tert-butyl N-[(5S)-6-(1-dimethylboranylethylamino)-5-(ethylamino)-6-oxohexyl]carbamate

C17H36BN3O3 — CID 159132544

IUPACtert-butyl N-[(5S)-6-(1-dimethylboranylethylamino)-5-(ethylamino)-6-oxohexyl]carbamate
SMILESCCN[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)NC(C)B(C)C
InChIInChI=1S/C17H36BN3O3/c1-8-19-14(15(22)21-13(2)18(6)7)11-9-10-12-20-16(23)24-17(3,4)5/h13-14,19H,8-12H2,1-7H3,(H,20,23)(H,21,22)/t13?,14-/m0/s1
InChIKeyCRDBONVAJUJWTC-KZUDCZAMSA-N
MW341.31 g/mol
LogP2.46
Rot. Bonds10

About tert-butyl N-[(5S)-6-(1-dimethylboranylethylamino)-5-(ethylamino)-6-oxohexyl]carbamate

tert-butyl N-[(5S)-6-(1-dimethylboranylethylamino)-5-(ethylamino)-6-oxohexyl]carbamate (PubChem CID 159132544) has the molecular formula C17H36BN3O3 and a molecular weight of 341.31 g/mol. Its IUPAC name is tert-butyl N-[(5S)-6-(1-dimethylboranylethylamino)-5-(ethylamino)-6-oxohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5S)-6-(1-dimethylboranylethylamino)-5-(ethylamino)-6-oxohexyl]carbamate
PubChem CID159132544
Molecular FormulaC17H36BN3O3
Molecular Weight341.31 g/mol
Exact Mass341.28
IUPAC Nametert-butyl N-[(5S)-6-(1-dimethylboranylethylamino)-5-(ethylamino)-6-oxohexyl]carbamate
SMILESCCN[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)NC(C)B(C)C
InChIInChI=1S/C17H36BN3O3/c1-8-19-14(15(22)21-13(2)18(6)7)11-9-10-12-20-16(23)24-17(3,4)5/h13-14,19H,8-12H2,1-7H3,(H,20,23)(H,21,22)/t13?,14-/m0/s1
InChIKeyCRDBONVAJUJWTC-KZUDCZAMSA-N
XLogP2.46
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.31
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 86666530
tert-butyl N-[(2S)-1-[[(2S)-1-[12-[[(2S)-2,6-bis[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoyl]amino]dodecylamino]-6-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 101370072
tert-butyl N-[1-[6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 123364045
tert-butyl N-[6-(ethylamino)-6-oxo-5-[(2-phosphanylacetyl)amino]hexyl]carbamate
CID 177045475
6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 58984404
(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 141497187
2-(tert-butylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 87355340
tert-butyl N-(5-hydroxyhexyl)carbamate
CID 130586251
tert-butyl N-(6-methylheptyl)carbamate
CID 143166499
(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanethioic S-acid
CID 59548988
6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-ylcarbamic acid
CID 141446573
tert-butyl N-[6-[[6-[[6-(ethylamino)-1-[[6-(ethylamino)-1-[[6-(ethylamino)-1-[[6-(ethylamino)-1-[[6-(ethylamino)-1-[[6-(ethylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-6-oxohexyl]carbamate
CID 59809136

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S)-6-(1-dimethylboranylethylamino)-5-(ethylamino)-6-oxohexyl]carbamate?
The IUPAC name of tert-butyl N-[(5S)-6-(1-dimethylboranylethylamino)-5-(ethylamino)-6-oxohexyl]carbamate (CID 159132544) is tert-butyl N-[(5S)-6-(1-dimethylboranylethylamino)-5-(ethylamino)-6-oxohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(5S)-6-(1-dimethylboranylethylamino)-5-(ethylamino)-6-oxohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(5S)-6-(1-dimethylboranylethylamino)-5-(ethylamino)-6-oxohexyl]carbamate is CCN[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)NC(C)B(C)C.
What is the InChIKey of tert-butyl N-[(5S)-6-(1-dimethylboranylethylamino)-5-(ethylamino)-6-oxohexyl]carbamate?
The InChIKey is CRDBONVAJUJWTC-KZUDCZAMSA-N. The full InChI is InChI=1S/C17H36BN3O3/c1-8-19-14(15(22)21-13(2)18(6)7)11-9-10-12-20-16(23)24-17(3,4)5/h13-14,19H,8-12H2,1-7H3,(H,20,23)(H,21,22)/t13?,14-/m0/s1.
What are the key properties of tert-butyl N-[(5S)-6-(1-dimethylboranylethylamino)-5-(ethylamino)-6-oxohexyl]carbamate?
tert-butyl N-[(5S)-6-(1-dimethylboranylethylamino)-5-(ethylamino)-6-oxohexyl]carbamate has a molecular weight of 341.31 g/mol, XLogP of 2.46, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5S)-6-(1-dimethylboranylethylamino)-5-(ethylamino)-6-oxohexyl]carbamate is sourced from PubChem (CID 159132544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).