tert-butyl N-[(5S)-5-acetamido-9-(methylamino)-6-oxononyl]carbamate

C17H33N3O4 — CID 58480322

IUPACtert-butyl N-[(5S)-5-acetamido-9-(methylamino)-6-oxononyl]carbamate
SMILESCNCCCC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(C)=O
InChIInChI=1S/C17H33N3O4/c1-13(21)20-14(15(22)10-8-11-18-5)9-6-7-12-19-16(23)24-17(2,3)4/h14,18H,6-12H2,1-5H3,(H,19,23)(H,20,21)/t14-/m0/s1
InChIKeyZJFOJAJRPUEYKR-AWEZNQCLSA-N
MW343.47 g/mol
LogP1.75
Rot. Bonds11

About tert-butyl N-[(5S)-5-acetamido-9-(methylamino)-6-oxononyl]carbamate

tert-butyl N-[(5S)-5-acetamido-9-(methylamino)-6-oxononyl]carbamate (PubChem CID 58480322) has the molecular formula C17H33N3O4 and a molecular weight of 343.47 g/mol. Its IUPAC name is tert-butyl N-[(5S)-5-acetamido-9-(methylamino)-6-oxononyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5S)-5-acetamido-9-(methylamino)-6-oxononyl]carbamate
PubChem CID58480322
Molecular FormulaC17H33N3O4
Molecular Weight343.47 g/mol
Exact Mass343.25
IUPAC Nametert-butyl N-[(5S)-5-acetamido-9-(methylamino)-6-oxononyl]carbamate
SMILESCNCCCC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(C)=O
InChIInChI=1S/C17H33N3O4/c1-13(21)20-14(15(22)10-8-11-18-5)9-6-7-12-19-16(23)24-17(2,3)4/h14,18H,6-12H2,1-5H3,(H,19,23)(H,20,21)/t14-/m0/s1
InChIKeyZJFOJAJRPUEYKR-AWEZNQCLSA-N
XLogP1.75
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(5-acetamido-6-amino-6-oxohexyl)carbamate
CID 87998149
tert-butyl N-[5-(methylamino)pentyl]carbamate
CID 87263201
methyl (2S)-2-(methylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 122173697
tert-butyl N-[(2S)-1,6-bis(methylamino)-1-oxohexan-2-yl]carbamate
CID 11097723
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-[1-amino-6-(methylamino)-1-oxohexan-2-yl]carbamate;ethane
CID 145013011
tert-butyl N-(6-methylheptyl)carbamate
CID 143166499
(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
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-[(4S)-4-methyl-5-oxohexyl]carbamate
CID 168910124

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S)-5-acetamido-9-(methylamino)-6-oxononyl]carbamate?
The IUPAC name of tert-butyl N-[(5S)-5-acetamido-9-(methylamino)-6-oxononyl]carbamate (CID 58480322) is tert-butyl N-[(5S)-5-acetamido-9-(methylamino)-6-oxononyl]carbamate.
What is the SMILES notation for tert-butyl N-[(5S)-5-acetamido-9-(methylamino)-6-oxononyl]carbamate?
The canonical SMILES for tert-butyl N-[(5S)-5-acetamido-9-(methylamino)-6-oxononyl]carbamate is CNCCCC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(C)=O.
What is the InChIKey of tert-butyl N-[(5S)-5-acetamido-9-(methylamino)-6-oxononyl]carbamate?
The InChIKey is ZJFOJAJRPUEYKR-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H33N3O4/c1-13(21)20-14(15(22)10-8-11-18-5)9-6-7-12-19-16(23)24-17(2,3)4/h14,18H,6-12H2,1-5H3,(H,19,23)(H,20,21)/t14-/m0/s1.
What are the key properties of tert-butyl N-[(5S)-5-acetamido-9-(methylamino)-6-oxononyl]carbamate?
tert-butyl N-[(5S)-5-acetamido-9-(methylamino)-6-oxononyl]carbamate has a molecular weight of 343.47 g/mol, XLogP of 1.75, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5S)-5-acetamido-9-(methylamino)-6-oxononyl]carbamate is sourced from PubChem (CID 58480322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).