tert-butyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxomethylamino)hexanoate;fermium

C16H29FmN2O5- — CID 170747974

IUPACtert-butyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxomethylamino)hexanoate;fermium
SMILESCC(C)(C)OC(=O)NCCCCC(N[C-]=O)C(=O)OC(C)(C)C.[Fm]
InChIInChI=1S/C16H29N2O5.Fm/c1-15(2,3)22-13(20)12(18-11-19)9-7-8-10-17-14(21)23-16(4,5)6;/h12H,7-10H2,1-6H3,(H,17,21)(H,18,19);/q-1;
InChIKeyVAOWHAFGTFQIHY-UHFFFAOYSA-N
MW586.42 g/mol
LogP2.05
Rot. Bonds8

About tert-butyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxomethylamino)hexanoate;fermium

tert-butyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxomethylamino)hexanoate;fermium (PubChem CID 170747974) has the molecular formula C16H29FmN2O5- and a molecular weight of 586.42 g/mol. Its IUPAC name is tert-butyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxomethylamino)hexanoate;fermium.

Molecular Properties

Compound Nametert-butyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxomethylamino)hexanoate;fermium
PubChem CID170747974
Molecular FormulaC16H29FmN2O5-
Molecular Weight586.42 g/mol
Exact Mass586.30
IUPAC Nametert-butyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxomethylamino)hexanoate;fermium
SMILESCC(C)(C)OC(=O)NCCCCC(N[C-]=O)C(=O)OC(C)(C)C.[Fm]
InChIInChI=1S/C16H29N2O5.Fm/c1-15(2,3)22-13(20)12(18-11-19)9-7-8-10-17-14(21)23-16(4,5)6;/h12H,7-10H2,1-6H3,(H,17,21)(H,18,19);/q-1;
InChIKeyVAOWHAFGTFQIHY-UHFFFAOYSA-N
XLogP2.05
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.42
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-(methylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 122173697
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 (2S)-2-[2-(3-methyldiazirin-3-yl)ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 164724803
tert-butyl N-[(5R)-5-aminohexyl]carbamate
CID 59986272
2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;ethane
CID 143611602
tert-butyl N-(7,8-diamino-8-oxooctyl)carbamate
CID 87097822
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
(2S)-2-amino-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 121233552
(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 71518773
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxomethylamino)hexanoate;fermium?
The IUPAC name of tert-butyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxomethylamino)hexanoate;fermium (CID 170747974) is tert-butyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxomethylamino)hexanoate;fermium.
What is the SMILES notation for tert-butyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxomethylamino)hexanoate;fermium?
The canonical SMILES for tert-butyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxomethylamino)hexanoate;fermium is CC(C)(C)OC(=O)NCCCCC(N[C-]=O)C(=O)OC(C)(C)C.[Fm].
What is the InChIKey of tert-butyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxomethylamino)hexanoate;fermium?
The InChIKey is VAOWHAFGTFQIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N2O5.Fm/c1-15(2,3)22-13(20)12(18-11-19)9-7-8-10-17-14(21)23-16(4,5)6;/h12H,7-10H2,1-6H3,(H,17,21)(H,18,19);/q-1;.
What are the key properties of tert-butyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxomethylamino)hexanoate;fermium?
tert-butyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxomethylamino)hexanoate;fermium has a molecular weight of 586.42 g/mol, XLogP of 2.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxomethylamino)hexanoate;fermium is sourced from PubChem (CID 170747974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).