tert-butyl N-[6-(ethylamino)-6-oxo-5-[(2-phosphanylacetyl)amino]hexyl]carbamate

C15H30N3O4P — CID 177045475

IUPACtert-butyl N-[6-(ethylamino)-6-oxo-5-[(2-phosphanylacetyl)amino]hexyl]carbamate
SMILESCCNC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)CP
InChIInChI=1S/C15H30N3O4P/c1-5-16-13(20)11(18-12(19)10-23)8-6-7-9-17-14(21)22-15(2,3)4/h11H,5-10,23H2,1-4H3,(H,16,20)(H,17,21)(H,18,19)
InChIKeyPEDDLCQGXABNOL-UHFFFAOYSA-N
MW347.40 g/mol
LogP1.18
Rot. Bonds9

About tert-butyl N-[6-(ethylamino)-6-oxo-5-[(2-phosphanylacetyl)amino]hexyl]carbamate

tert-butyl N-[6-(ethylamino)-6-oxo-5-[(2-phosphanylacetyl)amino]hexyl]carbamate (PubChem CID 177045475) has the molecular formula C15H30N3O4P and a molecular weight of 347.40 g/mol. Its IUPAC name is tert-butyl N-[6-(ethylamino)-6-oxo-5-[(2-phosphanylacetyl)amino]hexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-(ethylamino)-6-oxo-5-[(2-phosphanylacetyl)amino]hexyl]carbamate
PubChem CID177045475
Molecular FormulaC15H30N3O4P
Molecular Weight347.40 g/mol
Exact Mass347.20
IUPAC Nametert-butyl N-[6-(ethylamino)-6-oxo-5-[(2-phosphanylacetyl)amino]hexyl]carbamate
SMILESCCNC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)CP
InChIInChI=1S/C15H30N3O4P/c1-5-16-13(20)11(18-12(19)10-23)8-6-7-9-17-14(21)22-15(2,3)4/h11H,5-10,23H2,1-4H3,(H,16,20)(H,17,21)(H,18,19)
InChIKeyPEDDLCQGXABNOL-UHFFFAOYSA-N
XLogP1.18
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 58984404
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-[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
(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-butylcarbamate;2-[[2-[(2-hydroxyacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetic acid
CID 177369397
(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 141497187
tert-butyl N-[6-[[(2S)-6-amino-1-[(6-amino-6-oxohexyl)amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate
CID 44626867
tert-butyl N-[(5S)-6-(1-dimethylboranylethylamino)-5-(ethylamino)-6-oxohexyl]carbamate
CID 159132544
2-(tert-butylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 87355340
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 175877744
methyl (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(octanoylamino)hexanoyl]amino]hexanoate
CID 101257021

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-(ethylamino)-6-oxo-5-[(2-phosphanylacetyl)amino]hexyl]carbamate?
The IUPAC name of tert-butyl N-[6-(ethylamino)-6-oxo-5-[(2-phosphanylacetyl)amino]hexyl]carbamate (CID 177045475) is tert-butyl N-[6-(ethylamino)-6-oxo-5-[(2-phosphanylacetyl)amino]hexyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-(ethylamino)-6-oxo-5-[(2-phosphanylacetyl)amino]hexyl]carbamate?
The canonical SMILES for tert-butyl N-[6-(ethylamino)-6-oxo-5-[(2-phosphanylacetyl)amino]hexyl]carbamate is CCNC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)CP.
What is the InChIKey of tert-butyl N-[6-(ethylamino)-6-oxo-5-[(2-phosphanylacetyl)amino]hexyl]carbamate?
The InChIKey is PEDDLCQGXABNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N3O4P/c1-5-16-13(20)11(18-12(19)10-23)8-6-7-9-17-14(21)22-15(2,3)4/h11H,5-10,23H2,1-4H3,(H,16,20)(H,17,21)(H,18,19).
What are the key properties of tert-butyl N-[6-(ethylamino)-6-oxo-5-[(2-phosphanylacetyl)amino]hexyl]carbamate?
tert-butyl N-[6-(ethylamino)-6-oxo-5-[(2-phosphanylacetyl)amino]hexyl]carbamate has a molecular weight of 347.40 g/mol, XLogP of 1.18, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-(ethylamino)-6-oxo-5-[(2-phosphanylacetyl)amino]hexyl]carbamate is sourced from PubChem (CID 177045475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).