tert-butyl N-[2-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-3-yl]carbamate

C18H36N2O4 — CID 139570514

IUPACtert-butyl N-[2-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-3-yl]carbamate
SMILESCC(C)C(CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H36N2O4/c1-13(2)14(20-16(22)24-18(6,7)8)11-9-10-12-19-15(21)23-17(3,4)5/h13-14H,9-12H2,1-8H3,(H,19,21)(H,20,22)
InChIKeyPRXRJTUVPGQALU-UHFFFAOYSA-N
MW344.50 g/mol
LogP4.23
Rot. Bonds7

About tert-butyl N-[2-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-3-yl]carbamate

tert-butyl N-[2-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-3-yl]carbamate (PubChem CID 139570514) has the molecular formula C18H36N2O4 and a molecular weight of 344.50 g/mol. Its IUPAC name is tert-butyl N-[2-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-3-yl]carbamate
PubChem CID139570514
Molecular FormulaC18H36N2O4
Molecular Weight344.50 g/mol
Exact Mass344.27
IUPAC Nametert-butyl N-[2-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-3-yl]carbamate
SMILESCC(C)C(CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H36N2O4/c1-13(2)14(20-16(22)24-18(6,7)8)11-9-10-12-19-15(21)23-17(3,4)5/h13-14H,9-12H2,1-8H3,(H,19,21)(H,20,22)
InChIKeyPRXRJTUVPGQALU-UHFFFAOYSA-N
XLogP4.23
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[7-(methoxycarbonylamino)-2-methylheptan-3-yl]carbamate
CID 140837720
tert-butyl N-(6-hydroxy-2-methylhexan-3-yl)carbamate
CID 85361327
tert-butyl N-[(5R)-5-aminohexyl]carbamate
CID 59986272
tert-butyl N-(5-hydroxyhexyl)carbamate
CID 130586251
tert-butyl N-(6-methylheptyl)carbamate
CID 143166499
6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-ylcarbamic acid
CID 141446573
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-(6-hydroxy-5-methylhexyl)carbamate
CID 10868138
(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 141497187
(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanethioic S-acid
CID 59548988
tert-butyl N-[(3S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-methylhexan-3-yl]carbamate
CID 155326284
tert-butyl N-[(2S)-3-methyl-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]selanylbutan-2-yl]carbamate
CID 102155878

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[2-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-3-yl]carbamate (CID 139570514) is tert-butyl N-[2-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-3-yl]carbamate is CC(C)C(CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-3-yl]carbamate?
The InChIKey is PRXRJTUVPGQALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2O4/c1-13(2)14(20-16(22)24-18(6,7)8)11-9-10-12-19-15(21)23-17(3,4)5/h13-14H,9-12H2,1-8H3,(H,19,21)(H,20,22).
What are the key properties of tert-butyl N-[2-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-3-yl]carbamate?
tert-butyl N-[2-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-3-yl]carbamate has a molecular weight of 344.50 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-3-yl]carbamate is sourced from PubChem (CID 139570514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).