tert-butyl (2S)-2-[2-(3-methyldiazirin-3-yl)ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C19H36N4O4 — CID 164724803

IUPACtert-butyl (2S)-2-[2-(3-methyldiazirin-3-yl)ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCC1(CCN[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)N=N1
InChIInChI=1S/C19H36N4O4/c1-17(2,3)26-15(24)14(20-13-11-19(7)22-23-19)10-8-9-12-21-16(25)27-18(4,5)6/h14,20H,8-13H2,1-7H3,(H,21,25)/t14-/m0/s1
InChIKeyGQYRXDBMNHQJSB-AWEZNQCLSA-N
MW384.52 g/mol
LogP3.55
Rot. Bonds10

About tert-butyl (2S)-2-[2-(3-methyldiazirin-3-yl)ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

tert-butyl (2S)-2-[2-(3-methyldiazirin-3-yl)ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 164724803) has the molecular formula C19H36N4O4 and a molecular weight of 384.52 g/mol. Its IUPAC name is tert-butyl (2S)-2-[2-(3-methyldiazirin-3-yl)ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[2-(3-methyldiazirin-3-yl)ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
PubChem CID164724803
Molecular FormulaC19H36N4O4
Molecular Weight384.52 g/mol
Exact Mass384.27
IUPAC Nametert-butyl (2S)-2-[2-(3-methyldiazirin-3-yl)ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCC1(CCN[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)N=N1
InChIInChI=1S/C19H36N4O4/c1-17(2,3)26-15(24)14(20-13-11-19(7)22-23-19)10-8-9-12-21-16(25)27-18(4,5)6/h14,20H,8-13H2,1-7H3,(H,21,25)/t14-/m0/s1
InChIKeyGQYRXDBMNHQJSB-AWEZNQCLSA-N
XLogP3.55
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-6-[3-(3-methyldiazirin-3-yl)propylcarbamoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 122546041
tert-butyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxomethylamino)hexanoate;fermium
CID 170747974
tert-butyl (3S)-3-amino-4-[2-(3-methyldiazirin-3-yl)ethylamino]-4-oxobutanoate;tert-butyl (3S,6S)-6-[2-(3-methyldiazirin-3-yl)ethylamino]-3-[2-(3-methyldiazirin-3-yl)ethylcarbamoyl]-10-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxodecanoate;methane;(3S,6S)-6-[2-(3-methyldiazirin-3-yl)ethylamino]-3-[2-(3-methyldiazirin-3-yl)ethylcarbamoyl]-10-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxodecanoic acid;(2S)-2-[2-(3-methyldiazirin-3-yl)ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 165097388
methyl (2S)-2-(methylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 122173697
tert-butyl 2-(decylamino)decanoate
CID 151255865
ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 121295139
tert-butyl N-[(5R)-5-aminohexyl]carbamate
CID 59986272
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
2-(tert-butylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 87355340
tert-butyl N-[(2S)-1-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-sulfanylidenehexan-2-yl]carbamate
CID 87186009
tert-butyl N-(5-acetamido-6-amino-6-oxohexyl)carbamate
CID 87998149
tert-butyl N-[(5R)-5-amino-5-fluoropentyl]carbamate
CID 90126597

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[2-(3-methyldiazirin-3-yl)ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The IUPAC name of tert-butyl (2S)-2-[2-(3-methyldiazirin-3-yl)ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 164724803) is tert-butyl (2S)-2-[2-(3-methyldiazirin-3-yl)ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.
What is the SMILES notation for tert-butyl (2S)-2-[2-(3-methyldiazirin-3-yl)ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The canonical SMILES for tert-butyl (2S)-2-[2-(3-methyldiazirin-3-yl)ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is CC1(CCN[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)N=N1.
What is the InChIKey of tert-butyl (2S)-2-[2-(3-methyldiazirin-3-yl)ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The InChIKey is GQYRXDBMNHQJSB-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H36N4O4/c1-17(2,3)26-15(24)14(20-13-11-19(7)22-23-19)10-8-9-12-21-16(25)27-18(4,5)6/h14,20H,8-13H2,1-7H3,(H,21,25)/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[2-(3-methyldiazirin-3-yl)ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
tert-butyl (2S)-2-[2-(3-methyldiazirin-3-yl)ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 384.52 g/mol, XLogP of 3.55, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[2-(3-methyldiazirin-3-yl)ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 164724803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).