[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl] N-benzylcarbamate

C19H28N2O5 — CID 91291621

IUPAC[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl] N-benzylcarbamate
SMILESCC(C)(C)OC(=O)N[C@H](C=O)CCCCOC(=O)NCc1ccccc1
InChIInChI=1S/C19H28N2O5/c1-19(2,3)26-18(24)21-16(14-22)11-7-8-12-25-17(23)20-13-15-9-5-4-6-10-15/h4-6,9-10,14,16H,7-8,11-13H2,1-3H3,(H,20,23)(H,21,24)/t16-/m0/s1
InChIKeyOVMMATPPOHVGPN-INIZCTEOSA-N
MW364.44 g/mol
LogP3.18
Rot. Bonds9

About [(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl] N-benzylcarbamate

[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl] N-benzylcarbamate (PubChem CID 91291621) has the molecular formula C19H28N2O5 and a molecular weight of 364.44 g/mol. Its IUPAC name is [(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl] N-benzylcarbamate.

Molecular Properties

Compound Name[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl] N-benzylcarbamate
PubChem CID91291621
Molecular FormulaC19H28N2O5
Molecular Weight364.44 g/mol
Exact Mass364.20
IUPAC Name[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl] N-benzylcarbamate
SMILESCC(C)(C)OC(=O)N[C@H](C=O)CCCCOC(=O)NCc1ccccc1
InChIInChI=1S/C19H28N2O5/c1-19(2,3)26-18(24)21-16(14-22)11-7-8-12-25-17(23)20-13-15-9-5-4-6-10-15/h4-6,9-10,14,16H,7-8,11-13H2,1-3H3,(H,20,23)(H,21,24)/t16-/m0/s1
InChIKeyOVMMATPPOHVGPN-INIZCTEOSA-N
XLogP3.18
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 59013213
benzyl N-[(2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamate
CID 87844984
[(5S)-6-[bis(pyridin-4-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl] N-benzylcarbamate
CID 123808006
[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid
CID 118113449
tert-butyl N-[(2S)-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]-3-phenylpropan-2-yl]carbamate
CID 54313054
tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamate
CID 22961358
[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[pyridin-4-ylmethyl(thiophen-2-ylmethyl)amino]hexyl] N-benzylcarbamate
CID 123724731
tert-butyl N-[1,3-bis(benzylamino)-1,3-dioxopropan-2-yl]carbamate
CID 18348128
tert-butyl N-[1-(benzylamino)-4-(ethoxycarbonylamino)-1-oxobutan-2-yl]carbamate
CID 142973690
tert-butyl N-[6-amino-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]hexan-2-yl]carbamate;methanamine
CID 144982934
tert-butyl N-[(2R)-1-[[(2S)-2-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-3-phenylpropanoyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 5487606
tert-butyl N-[4-(2-hydroxyphenyl)-1-oxobutan-2-yl]carbamate
CID 84730386

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl] N-benzylcarbamate?
The IUPAC name of [(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl] N-benzylcarbamate (CID 91291621) is [(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl] N-benzylcarbamate.
What is the SMILES notation for [(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl] N-benzylcarbamate?
The canonical SMILES for [(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl] N-benzylcarbamate is CC(C)(C)OC(=O)N[C@H](C=O)CCCCOC(=O)NCc1ccccc1.
What is the InChIKey of [(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl] N-benzylcarbamate?
The InChIKey is OVMMATPPOHVGPN-INIZCTEOSA-N. The full InChI is InChI=1S/C19H28N2O5/c1-19(2,3)26-18(24)21-16(14-22)11-7-8-12-25-17(23)20-13-15-9-5-4-6-10-15/h4-6,9-10,14,16H,7-8,11-13H2,1-3H3,(H,20,23)(H,21,24)/t16-/m0/s1.
What are the key properties of [(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl] N-benzylcarbamate?
[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl] N-benzylcarbamate has a molecular weight of 364.44 g/mol, XLogP of 3.18, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl] N-benzylcarbamate is sourced from PubChem (CID 91291621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).