[(2S)-2-hydroxy-3-(3-methoxycarbonylphenoxy)propyl]-[(2S)-5-methylhexan-2-yl]azanium

C18H30NO4+ — CID 9439648

IUPAC[(2S)-2-hydroxy-3-(3-methoxycarbonylphenoxy)propyl]-[(2S)-5-methylhexan-2-yl]azanium
SMILESCOC(=O)c1cccc(OC[C@@H](O)C[NH2+][C@@H](C)CCC(C)C)c1
InChIInChI=1S/C18H29NO4/c1-13(2)8-9-14(3)19-11-16(20)12-23-17-7-5-6-15(10-17)18(21)22-4/h5-7,10,13-14,16,19-20H,8-9,11-12H2,1-4H3/p+1/t14-,16-/m0/s1
InChIKeyMXAFLEFKPJUNLJ-HOCLYGCPSA-O
MW324.44 g/mol
LogP1.60
Rot. Bonds10

About [(2S)-2-hydroxy-3-(3-methoxycarbonylphenoxy)propyl]-[(2S)-5-methylhexan-2-yl]azanium

[(2S)-2-hydroxy-3-(3-methoxycarbonylphenoxy)propyl]-[(2S)-5-methylhexan-2-yl]azanium (PubChem CID 9439648) has the molecular formula C18H30NO4+ and a molecular weight of 324.44 g/mol. Its IUPAC name is [(2S)-2-hydroxy-3-(3-methoxycarbonylphenoxy)propyl]-[(2S)-5-methylhexan-2-yl]azanium.

Molecular Properties

Compound Name[(2S)-2-hydroxy-3-(3-methoxycarbonylphenoxy)propyl]-[(2S)-5-methylhexan-2-yl]azanium
PubChem CID9439648
Molecular FormulaC18H30NO4+
Molecular Weight324.44 g/mol
Exact Mass324.22
IUPAC Name[(2S)-2-hydroxy-3-(3-methoxycarbonylphenoxy)propyl]-[(2S)-5-methylhexan-2-yl]azanium
SMILESCOC(=O)c1cccc(OC[C@@H](O)C[NH2+][C@@H](C)CCC(C)C)c1
InChIInChI=1S/C18H29NO4/c1-13(2)8-9-14(3)19-11-16(20)12-23-17-7-5-6-15(10-17)18(21)22-4/h5-7,10,13-14,16,19-20H,8-9,11-12H2,1-4H3/p+1/t14-,16-/m0/s1
InChIKeyMXAFLEFKPJUNLJ-HOCLYGCPSA-O
XLogP1.60
TPSA72.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(2S)-2-hydroxy-3-(3-methoxycarbonylphenoxy)propyl]-[(2S)-5-methylhexan-2-yl]azanium with MolForge

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Related Compounds

methyl 3-[(2R)-3-[2-cyanoethyl(2-methylpropyl)amino]-2-hydroxypropoxy]benzoate
CID 7998322
methyl 3-(2-hydroxy-2-phenylethoxy)benzoate
CID 109414098
methyl 3-ethoxybenzoate
CID 3267781
1-(3-methoxyphenoxy)-5-methylhexan-2-ol
CID 157099262
methyl 3-[4-(3-methylbutoxy)benzoyl]oxybenzoate
CID 23011810
methyl 3-(2-hydroxy-3-imidazolidin-1-ylpropoxy)benzoate
CID 118411220
3-(2-methylpropoxy)benzoyl chloride
CID 4772728
methyl 3-[2-hydroxy-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propoxy]benzoate
CID 17477681
3-[(2S)-2-hydroxy-3-methoxypropoxy]benzoic acid
CID 93020031
methyl 3-(2-fluoroethoxy)benzoate
CID 15058632
methyl 3-(2-iodoethoxy)benzoate
CID 10979673
methyl 3-(4-oxobutoxy)benzoate
CID 25169734

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-3-(3-methoxycarbonylphenoxy)propyl]-[(2S)-5-methylhexan-2-yl]azanium?
The IUPAC name of [(2S)-2-hydroxy-3-(3-methoxycarbonylphenoxy)propyl]-[(2S)-5-methylhexan-2-yl]azanium (CID 9439648) is [(2S)-2-hydroxy-3-(3-methoxycarbonylphenoxy)propyl]-[(2S)-5-methylhexan-2-yl]azanium.
What is the SMILES notation for [(2S)-2-hydroxy-3-(3-methoxycarbonylphenoxy)propyl]-[(2S)-5-methylhexan-2-yl]azanium?
The canonical SMILES for [(2S)-2-hydroxy-3-(3-methoxycarbonylphenoxy)propyl]-[(2S)-5-methylhexan-2-yl]azanium is COC(=O)c1cccc(OC[C@@H](O)C[NH2+][C@@H](C)CCC(C)C)c1.
What is the InChIKey of [(2S)-2-hydroxy-3-(3-methoxycarbonylphenoxy)propyl]-[(2S)-5-methylhexan-2-yl]azanium?
The InChIKey is MXAFLEFKPJUNLJ-HOCLYGCPSA-O. The full InChI is InChI=1S/C18H29NO4/c1-13(2)8-9-14(3)19-11-16(20)12-23-17-7-5-6-15(10-17)18(21)22-4/h5-7,10,13-14,16,19-20H,8-9,11-12H2,1-4H3/p+1/t14-,16-/m0/s1.
What are the key properties of [(2S)-2-hydroxy-3-(3-methoxycarbonylphenoxy)propyl]-[(2S)-5-methylhexan-2-yl]azanium?
[(2S)-2-hydroxy-3-(3-methoxycarbonylphenoxy)propyl]-[(2S)-5-methylhexan-2-yl]azanium has a molecular weight of 324.44 g/mol, XLogP of 1.60, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxy-3-(3-methoxycarbonylphenoxy)propyl]-[(2S)-5-methylhexan-2-yl]azanium is sourced from PubChem (CID 9439648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).