tert-butyl N-(5-acetamido-6-amino-6-oxohexyl)carbamate

C13H25N3O4 — CID 87998149

IUPACtert-butyl N-(5-acetamido-6-amino-6-oxohexyl)carbamate
SMILESCC(=O)NC(CCCCNC(=O)OC(C)(C)C)C(N)=O
InChIInChI=1S/C13H25N3O4/c1-9(17)16-10(11(14)18)7-5-6-8-15-12(19)20-13(2,3)4/h10H,5-8H2,1-4H3,(H2,14,18)(H,15,19)(H,16,17)
InChIKeyOJYIJPHPOZMKMZ-UHFFFAOYSA-N
MW287.36 g/mol
LogP0.67
Rot. Bonds7

About tert-butyl N-(5-acetamido-6-amino-6-oxohexyl)carbamate

tert-butyl N-(5-acetamido-6-amino-6-oxohexyl)carbamate (PubChem CID 87998149) has the molecular formula C13H25N3O4 and a molecular weight of 287.36 g/mol. Its IUPAC name is tert-butyl N-(5-acetamido-6-amino-6-oxohexyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-acetamido-6-amino-6-oxohexyl)carbamate
PubChem CID87998149
Molecular FormulaC13H25N3O4
Molecular Weight287.36 g/mol
Exact Mass287.18
IUPAC Nametert-butyl N-(5-acetamido-6-amino-6-oxohexyl)carbamate
SMILESCC(=O)NC(CCCCNC(=O)OC(C)(C)C)C(N)=O
InChIInChI=1S/C13H25N3O4/c1-9(17)16-10(11(14)18)7-5-6-8-15-12(19)20-13(2,3)4/h10H,5-8H2,1-4H3,(H2,14,18)(H,15,19)(H,16,17)
InChIKeyOJYIJPHPOZMKMZ-UHFFFAOYSA-N
XLogP0.67
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 7019609
tert-butyl N-[(5S)-5-acetamido-9-(methylamino)-6-oxononyl]carbamate
CID 58480322
tert-butyl N-[(2S)-1-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-sulfanylidenehexan-2-yl]carbamate
CID 87186009
tert-butyl N-[1-amino-6-(methylamino)-1-oxohexan-2-yl]carbamate;ethane
CID 145013011
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
(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanethioic S-acid
CID 59548988
(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 141497187
methyl (2S)-2-(methylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 122173697
tert-butyl N-[6-amino-5-[[(Z)-octadec-9-enoyl]amino]-6-oxohexyl]carbamate
CID 146945145
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-[(5R)-5-aminohexyl]carbamate
CID 59986272

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-acetamido-6-amino-6-oxohexyl)carbamate?
The IUPAC name of tert-butyl N-(5-acetamido-6-amino-6-oxohexyl)carbamate (CID 87998149) is tert-butyl N-(5-acetamido-6-amino-6-oxohexyl)carbamate.
What is the SMILES notation for tert-butyl N-(5-acetamido-6-amino-6-oxohexyl)carbamate?
The canonical SMILES for tert-butyl N-(5-acetamido-6-amino-6-oxohexyl)carbamate is CC(=O)NC(CCCCNC(=O)OC(C)(C)C)C(N)=O.
What is the InChIKey of tert-butyl N-(5-acetamido-6-amino-6-oxohexyl)carbamate?
The InChIKey is OJYIJPHPOZMKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O4/c1-9(17)16-10(11(14)18)7-5-6-8-15-12(19)20-13(2,3)4/h10H,5-8H2,1-4H3,(H2,14,18)(H,15,19)(H,16,17).
What are the key properties of tert-butyl N-(5-acetamido-6-amino-6-oxohexyl)carbamate?
tert-butyl N-(5-acetamido-6-amino-6-oxohexyl)carbamate has a molecular weight of 287.36 g/mol, XLogP of 0.67, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-acetamido-6-amino-6-oxohexyl)carbamate is sourced from PubChem (CID 87998149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).