methyl 4-[(1R)-1-aminohexyl]benzoate;methyl 4-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]hexyl]benzoate

C32H50N2O5S — CID 159493673

IUPACmethyl 4-[(1R)-1-aminohexyl]benzoate;methyl 4-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]hexyl]benzoate
SMILESCCCCC[C@@H](N)c1ccc(C(=O)OC)cc1.CCCCC[C@@H](N[S@@](=O)C(C)(C)C)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C18H29NO3S.C14H21NO2/c1-6-7-8-9-16(19-23(21)18(2,3)4)14-10-12-15(13-11-14)17(20)22-5;1-3-4-5-6-13(15)11-7-9-12(10-8-11)14(16)17-2/h10-13,16,19H,6-9H2,1-5H3;7-10,13H,3-6,15H2,1-2H3/t16-,23+;13-/m11/s1
InChIKeyLYMVNQIZZIIDTG-KEFKZFORSA-N
MW574.83 g/mol
LogP7.20
Rot. Bonds14

About methyl 4-[(1R)-1-aminohexyl]benzoate;methyl 4-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]hexyl]benzoate

methyl 4-[(1R)-1-aminohexyl]benzoate;methyl 4-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]hexyl]benzoate (PubChem CID 159493673) has the molecular formula C32H50N2O5S and a molecular weight of 574.83 g/mol. Its IUPAC name is methyl 4-[(1R)-1-aminohexyl]benzoate;methyl 4-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]hexyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1R)-1-aminohexyl]benzoate;methyl 4-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]hexyl]benzoate
PubChem CID159493673
Molecular FormulaC32H50N2O5S
Molecular Weight574.83 g/mol
Exact Mass574.34
IUPAC Namemethyl 4-[(1R)-1-aminohexyl]benzoate;methyl 4-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]hexyl]benzoate
SMILESCCCCC[C@@H](N)c1ccc(C(=O)OC)cc1.CCCCC[C@@H](N[S@@](=O)C(C)(C)C)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C18H29NO3S.C14H21NO2/c1-6-7-8-9-16(19-23(21)18(2,3)4)14-10-12-15(13-11-14)17(20)22-5;1-3-4-5-6-13(15)11-7-9-12(10-8-11)14(16)17-2/h10-13,16,19H,6-9H2,1-5H3;7-10,13H,3-6,15H2,1-2H3/t16-,23+;13-/m11/s1
InChIKeyLYMVNQIZZIIDTG-KEFKZFORSA-N
XLogP7.20
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.83
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[(1R)-1-aminohexyl]benzoate;methyl 4-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]hexyl]benzoate with MolForge

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Related Compounds

methyl 4-[(1S)-1-aminopentyl]benzoate;hydrochloride
CID 171232285
(R)-2-methyl-N-[(1R)-1-phenylhexyl]propane-2-sulfinamide
CID 135005703
ethyl 4-(1-aminohexyl)benzoate
CID 57209566
methyl 4-[(1R)-1,5-diaminopentyl]benzoate
CID 171212670
methyl 4-[(1R)-1-(chloroamino)pentyl]benzoate
CID 88905789
methyl 4-[(1R)-1-amino-4-hydroxybutyl]benzoate;hydrochloride
CID 171212703
methyl 4-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]-2-methylpropyl]benzoate
CID 71664952
ethyl (5R)-5-amino-2-cyano-5-(4-fluorophenyl)pentanoate;ethyl (5R)-5-[[(R)-tert-butylsulfinyl]amino]-2-cyano-5-(4-fluorophenyl)pentanoate;dihydrochloride
CID 158353438
ethyl (4R)-4-(tert-butylsulfinylamino)-4-(4-methylphenyl)butanoate
CID 102289128
methyl 4-[(1R)-1,2-diaminoethyl]benzoate
CID 66516439
hexane;methyl 4-methylbenzoate
CID 143689226
ethyl (4R)-4-[[(R)-tert-butylsulfinyl]amino]-4-phenylbutanoate
CID 71661762

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1R)-1-aminohexyl]benzoate;methyl 4-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]hexyl]benzoate?
The IUPAC name of methyl 4-[(1R)-1-aminohexyl]benzoate;methyl 4-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]hexyl]benzoate (CID 159493673) is methyl 4-[(1R)-1-aminohexyl]benzoate;methyl 4-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]hexyl]benzoate.
What is the SMILES notation for methyl 4-[(1R)-1-aminohexyl]benzoate;methyl 4-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]hexyl]benzoate?
The canonical SMILES for methyl 4-[(1R)-1-aminohexyl]benzoate;methyl 4-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]hexyl]benzoate is CCCCC[C@@H](N)c1ccc(C(=O)OC)cc1.CCCCC[C@@H](N[S@@](=O)C(C)(C)C)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(1R)-1-aminohexyl]benzoate;methyl 4-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]hexyl]benzoate?
The InChIKey is LYMVNQIZZIIDTG-KEFKZFORSA-N. The full InChI is InChI=1S/C18H29NO3S.C14H21NO2/c1-6-7-8-9-16(19-23(21)18(2,3)4)14-10-12-15(13-11-14)17(20)22-5;1-3-4-5-6-13(15)11-7-9-12(10-8-11)14(16)17-2/h10-13,16,19H,6-9H2,1-5H3;7-10,13H,3-6,15H2,1-2H3/t16-,23+;13-/m11/s1.
What are the key properties of methyl 4-[(1R)-1-aminohexyl]benzoate;methyl 4-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]hexyl]benzoate?
methyl 4-[(1R)-1-aminohexyl]benzoate;methyl 4-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]hexyl]benzoate has a molecular weight of 574.83 g/mol, XLogP of 7.20, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1R)-1-aminohexyl]benzoate;methyl 4-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]hexyl]benzoate is sourced from PubChem (CID 159493673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).