[(2R)-2-(methylamino)-1-phenylpropyl] 2,3,4,5,6-pentahydroxyhexanoate

C16H25NO7 — CID 144550419

IUPAC[(2R)-2-(methylamino)-1-phenylpropyl] 2,3,4,5,6-pentahydroxyhexanoate
SMILESCN[C@H](C)C(OC(=O)C(O)C(O)C(O)C(O)CO)c1ccccc1
InChIInChI=1S/C16H25NO7/c1-9(17-2)15(10-6-4-3-5-7-10)24-16(23)14(22)13(21)12(20)11(19)8-18/h3-7,9,11-15,17-22H,8H2,1-2H3/t9-,11?,12?,13?,14?,15?/m1/s1
InChIKeyDJKVBXLONXHJOV-DBIAKFMCSA-N
MW343.38 g/mol
LogP-1.69
Rot. Bonds9

About [(2R)-2-(methylamino)-1-phenylpropyl] 2,3,4,5,6-pentahydroxyhexanoate

[(2R)-2-(methylamino)-1-phenylpropyl] 2,3,4,5,6-pentahydroxyhexanoate (PubChem CID 144550419) has the molecular formula C16H25NO7 and a molecular weight of 343.38 g/mol. Its IUPAC name is [(2R)-2-(methylamino)-1-phenylpropyl] 2,3,4,5,6-pentahydroxyhexanoate.

Molecular Properties

Compound Name[(2R)-2-(methylamino)-1-phenylpropyl] 2,3,4,5,6-pentahydroxyhexanoate
PubChem CID144550419
Molecular FormulaC16H25NO7
Molecular Weight343.38 g/mol
Exact Mass343.16
IUPAC Name[(2R)-2-(methylamino)-1-phenylpropyl] 2,3,4,5,6-pentahydroxyhexanoate
SMILESCN[C@H](C)C(OC(=O)C(O)C(O)C(O)C(O)CO)c1ccccc1
InChIInChI=1S/C16H25NO7/c1-9(17-2)15(10-6-4-3-5-7-10)24-16(23)14(22)13(21)12(20)11(19)8-18/h3-7,9,11-15,17-22H,8H2,1-2H3/t9-,11?,12?,13?,14?,15?/m1/s1
InChIKeyDJKVBXLONXHJOV-DBIAKFMCSA-N
XLogP-1.69
TPSA139.48 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.38
LogP ≤ 5-1.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

[(1R,2S)-2-(methylamino)-1-phenylpropyl] benzoate
CID 162818343
2-[(1S,2R)-2-(methylamino)-1-phenylpropoxy]carbonylbenzoic acid
CID 89434507
2-[(2R,3R,4R,5S,6R)-2,3,4,5,6,7-hexahydroxyheptanoyl]oxypropanoic acid
CID 88767921
dihydroxy-methyl-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxyphosphanium
CID 87367328
(3R,4S,5R)-3,4,5,6-tetrahydroxy-1-methoxy-1-phenylhexan-2-one
CID 54041421
methyl (2S,3R,4R)-2,3,4,5,6-pentahydroxyhexanoate
CID 122443560
[(1S,2R)-2-(methylamino)-1-phenylpropyl] 4-tert-butylbenzoate
CID 89434559
[2-(methylamino)-1-phenylpropyl] 3,4-dihydroxybenzoate
CID 123278251
benzoic acid;2,3,4,5,6-pentahydroxyhexanoic acid
CID 175226370
(2S,3R)-3-methoxy-3-phenylpropane-1,2-diol
CID 14249015
[4-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxyphenyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 67241631
[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 2-(3-benzoylphenyl)propanoate;[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-(3-benzoylphenyl)propanoate
CID 169442762

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(methylamino)-1-phenylpropyl] 2,3,4,5,6-pentahydroxyhexanoate?
The IUPAC name of [(2R)-2-(methylamino)-1-phenylpropyl] 2,3,4,5,6-pentahydroxyhexanoate (CID 144550419) is [(2R)-2-(methylamino)-1-phenylpropyl] 2,3,4,5,6-pentahydroxyhexanoate.
What is the SMILES notation for [(2R)-2-(methylamino)-1-phenylpropyl] 2,3,4,5,6-pentahydroxyhexanoate?
The canonical SMILES for [(2R)-2-(methylamino)-1-phenylpropyl] 2,3,4,5,6-pentahydroxyhexanoate is CN[C@H](C)C(OC(=O)C(O)C(O)C(O)C(O)CO)c1ccccc1.
What is the InChIKey of [(2R)-2-(methylamino)-1-phenylpropyl] 2,3,4,5,6-pentahydroxyhexanoate?
The InChIKey is DJKVBXLONXHJOV-DBIAKFMCSA-N. The full InChI is InChI=1S/C16H25NO7/c1-9(17-2)15(10-6-4-3-5-7-10)24-16(23)14(22)13(21)12(20)11(19)8-18/h3-7,9,11-15,17-22H,8H2,1-2H3/t9-,11?,12?,13?,14?,15?/m1/s1.
What are the key properties of [(2R)-2-(methylamino)-1-phenylpropyl] 2,3,4,5,6-pentahydroxyhexanoate?
[(2R)-2-(methylamino)-1-phenylpropyl] 2,3,4,5,6-pentahydroxyhexanoate has a molecular weight of 343.38 g/mol, XLogP of -1.69, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(methylamino)-1-phenylpropyl] 2,3,4,5,6-pentahydroxyhexanoate is sourced from PubChem (CID 144550419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).