(2R,3R,4R,5S)-6-(ethylamino)hexane-1,2,3,4,5-pentol;2-[3-(4-hydroxyphenyl)propanoylamino]benzoic acid

C24H34N2O9 — CID 175729912

IUPAC(2R,3R,4R,5S)-6-(ethylamino)hexane-1,2,3,4,5-pentol;2-[3-(4-hydroxyphenyl)propanoylamino]benzoic acid
SMILESCCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(CCc1ccc(O)cc1)Nc1ccccc1C(=O)O
InChIInChI=1S/C16H15NO4.C8H19NO5/c18-12-8-5-11(6-9-12)7-10-15(19)17-14-4-2-1-3-13(14)16(20)21;1-2-9-3-5(11)7(13)8(14)6(12)4-10/h1-6,8-9,18H,7,10H2,(H,17,19)(H,20,21);5-14H,2-4H2,1H3/t;5-,6+,7+,8+/m.0/s1
InChIKeyNAWHTHYJEMGPQM-HUDOLUFHSA-N
MW494.54 g/mol
LogP-0.31
Rot. Bonds12

About (2R,3R,4R,5S)-6-(ethylamino)hexane-1,2,3,4,5-pentol;2-[3-(4-hydroxyphenyl)propanoylamino]benzoic acid

(2R,3R,4R,5S)-6-(ethylamino)hexane-1,2,3,4,5-pentol;2-[3-(4-hydroxyphenyl)propanoylamino]benzoic acid (PubChem CID 175729912) has the molecular formula C24H34N2O9 and a molecular weight of 494.54 g/mol. Its IUPAC name is (2R,3R,4R,5S)-6-(ethylamino)hexane-1,2,3,4,5-pentol;2-[3-(4-hydroxyphenyl)propanoylamino]benzoic acid.

Molecular Properties

Compound Name(2R,3R,4R,5S)-6-(ethylamino)hexane-1,2,3,4,5-pentol;2-[3-(4-hydroxyphenyl)propanoylamino]benzoic acid
PubChem CID175729912
Molecular FormulaC24H34N2O9
Molecular Weight494.54 g/mol
Exact Mass494.23
IUPAC Name(2R,3R,4R,5S)-6-(ethylamino)hexane-1,2,3,4,5-pentol;2-[3-(4-hydroxyphenyl)propanoylamino]benzoic acid
SMILESCCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(CCc1ccc(O)cc1)Nc1ccccc1C(=O)O
InChIInChI=1S/C16H15NO4.C8H19NO5/c18-12-8-5-11(6-9-12)7-10-15(19)17-14-4-2-1-3-13(14)16(20)21;1-2-9-3-5(11)7(13)8(14)6(12)4-10/h1-6,8-9,18H,7,10H2,(H,17,19)(H,20,21);5-14H,2-4H2,1H3/t;5-,6+,7+,8+/m.0/s1
InChIKeyNAWHTHYJEMGPQM-HUDOLUFHSA-N
XLogP-0.31
TPSA199.81 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.54
LogP ≤ 5-0.31
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

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Related Compounds

2-[3-(4-hydroxyphenyl)propanoylamino]benzoic acid
CID 10334118
2-[3-(4-bromophenyl)propanoylamino]benzoic acid
CID 141007972
2-[3-[4-(2-methylphenyl)phenyl]propanoylamino]benzoic acid
CID 11523335
2-[3-(4-naphthalen-2-ylphenyl)propanoylamino]benzoic acid
CID 11552978
2-[3-[4-(3-methylphenyl)phenyl]propanoylamino]benzoic acid
CID 11710202
2-[3-(3-aminophenyl)propanoylamino]benzoic acid
CID 115341270
2-(hexacosanoylamino)benzoic acid
CID 123304158
2-[3-[3,4-bis(difluoromethoxy)phenyl]propanoylamino]benzoic acid
CID 135191375
2-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]propanoylamino]benzoic acid
CID 11610260
2-[3-(diethylamino)propanoylamino]benzoic acid
CID 559444
2-[[2-(4-acetamidophenyl)acetyl]amino]benzoic acid
CID 108804791
N-(4-hydroxyphenyl)-3-phenylpropanamide
CID 836055

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-6-(ethylamino)hexane-1,2,3,4,5-pentol;2-[3-(4-hydroxyphenyl)propanoylamino]benzoic acid?
The IUPAC name of (2R,3R,4R,5S)-6-(ethylamino)hexane-1,2,3,4,5-pentol;2-[3-(4-hydroxyphenyl)propanoylamino]benzoic acid (CID 175729912) is (2R,3R,4R,5S)-6-(ethylamino)hexane-1,2,3,4,5-pentol;2-[3-(4-hydroxyphenyl)propanoylamino]benzoic acid.
What is the SMILES notation for (2R,3R,4R,5S)-6-(ethylamino)hexane-1,2,3,4,5-pentol;2-[3-(4-hydroxyphenyl)propanoylamino]benzoic acid?
The canonical SMILES for (2R,3R,4R,5S)-6-(ethylamino)hexane-1,2,3,4,5-pentol;2-[3-(4-hydroxyphenyl)propanoylamino]benzoic acid is CCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(CCc1ccc(O)cc1)Nc1ccccc1C(=O)O.
What is the InChIKey of (2R,3R,4R,5S)-6-(ethylamino)hexane-1,2,3,4,5-pentol;2-[3-(4-hydroxyphenyl)propanoylamino]benzoic acid?
The InChIKey is NAWHTHYJEMGPQM-HUDOLUFHSA-N. The full InChI is InChI=1S/C16H15NO4.C8H19NO5/c18-12-8-5-11(6-9-12)7-10-15(19)17-14-4-2-1-3-13(14)16(20)21;1-2-9-3-5(11)7(13)8(14)6(12)4-10/h1-6,8-9,18H,7,10H2,(H,17,19)(H,20,21);5-14H,2-4H2,1H3/t;5-,6+,7+,8+/m.0/s1.
What are the key properties of (2R,3R,4R,5S)-6-(ethylamino)hexane-1,2,3,4,5-pentol;2-[3-(4-hydroxyphenyl)propanoylamino]benzoic acid?
(2R,3R,4R,5S)-6-(ethylamino)hexane-1,2,3,4,5-pentol;2-[3-(4-hydroxyphenyl)propanoylamino]benzoic acid has a molecular weight of 494.54 g/mol, XLogP of -0.31, 12 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-6-(ethylamino)hexane-1,2,3,4,5-pentol;2-[3-(4-hydroxyphenyl)propanoylamino]benzoic acid is sourced from PubChem (CID 175729912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).