[[6,6-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino] benzoate

C18H28N2O6 — CID 123944877

IUPAC[[6,6-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino] benzoate
SMILESCC(C)(C)OC(=O)NC(CCCCNOC(=O)c1ccccc1)C(O)O
InChIInChI=1S/C18H28N2O6/c1-18(2,3)25-17(24)20-14(15(21)22)11-7-8-12-19-26-16(23)13-9-5-4-6-10-13/h4-6,9-10,14-15,19,21-22H,7-8,11-12H2,1-3H3,(H,20,24)
InChIKeyBZJNGUJGKGWWJM-UHFFFAOYSA-N
MW368.43 g/mol
LogP1.72
Rot. Bonds9

About [[6,6-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino] benzoate

[[6,6-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino] benzoate (PubChem CID 123944877) has the molecular formula C18H28N2O6 and a molecular weight of 368.43 g/mol. Its IUPAC name is [[6,6-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino] benzoate.

Molecular Properties

Compound Name[[6,6-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino] benzoate
PubChem CID123944877
Molecular FormulaC18H28N2O6
Molecular Weight368.43 g/mol
Exact Mass368.19
IUPAC Name[[6,6-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino] benzoate
SMILESCC(C)(C)OC(=O)NC(CCCCNOC(=O)c1ccccc1)C(O)O
InChIInChI=1S/C18H28N2O6/c1-18(2,3)25-17(24)20-14(15(21)22)11-7-8-12-19-26-16(23)13-9-5-4-6-10-13/h4-6,9-10,14-15,19,21-22H,7-8,11-12H2,1-3H3,(H,20,24)
InChIKeyBZJNGUJGKGWWJM-UHFFFAOYSA-N
XLogP1.72
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[6,6-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino] benzoate with MolForge

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Related Compounds

[[(5S)-6-[(2-methylpropan-2-yl)oxy]-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino] benzoate
CID 169437028
(3S)-7-(benzoyloxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 101377580
(2S)-2-(benzoyloxyamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 147395256
[[5-(benzoyloxyamino)-6-(methylamino)-6-oxohexyl]amino] benzoate
CID 134386730
[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] benzoate
CID 139815176
benzyl N-[(5S,6S)-6,7-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptyl]carbamate
CID 10548778
(3S,4S)-3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-8-(phenylmethoxycarbonylamino)octanoic acid
CID 18607807
methyl (2S)-6-anilino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 171482606
[3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] benzoate
CID 139815130
tert-butyl N-[2-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-3-yl]carbamate
CID 139570514
(3-phenylpropylamino) benzoate
CID 87745139
tert-butyl N-[(4R,5S,6S)-4,5-dihydroxy-2-methyl-14-phenyltetradecan-6-yl]carbamate
CID 10048621

Frequently Asked Questions

What is the IUPAC name of [[6,6-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino] benzoate?
The IUPAC name of [[6,6-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino] benzoate (CID 123944877) is [[6,6-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino] benzoate.
What is the SMILES notation for [[6,6-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino] benzoate?
The canonical SMILES for [[6,6-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino] benzoate is CC(C)(C)OC(=O)NC(CCCCNOC(=O)c1ccccc1)C(O)O.
What is the InChIKey of [[6,6-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino] benzoate?
The InChIKey is BZJNGUJGKGWWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O6/c1-18(2,3)25-17(24)20-14(15(21)22)11-7-8-12-19-26-16(23)13-9-5-4-6-10-13/h4-6,9-10,14-15,19,21-22H,7-8,11-12H2,1-3H3,(H,20,24).
What are the key properties of [[6,6-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino] benzoate?
[[6,6-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino] benzoate has a molecular weight of 368.43 g/mol, XLogP of 1.72, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[6,6-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino] benzoate is sourced from PubChem (CID 123944877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).