(1S,2S,3S,4R)-3-(aminomethyl)-4-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid

C21H25NO6 — CID 18606764

IUPAC(1S,2S,3S,4R)-3-(aminomethyl)-4-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
SMILESCOc1cc([C@H]2c3ccccc3[C@H](O)[C@H](CN)[C@H]2C(=O)O)cc(OC)c1OC
InChIInChI=1S/C21H25NO6/c1-26-15-8-11(9-16(27-2)20(15)28-3)17-12-6-4-5-7-13(12)19(23)14(10-22)18(17)21(24)25/h4-9,14,17-19,23H,10,22H2,1-3H3,(H,24,25)/t14-,17+,18-,19+/m1/s1
InChIKeyMUZBVPFDDTVLOP-FDPIWHGQSA-N
MW387.43 g/mol
LogP2.17
Rot. Bonds6

About (1S,2S,3S,4R)-3-(aminomethyl)-4-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid

(1S,2S,3S,4R)-3-(aminomethyl)-4-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid (PubChem CID 18606764) has the molecular formula C21H25NO6 and a molecular weight of 387.43 g/mol. Its IUPAC name is (1S,2S,3S,4R)-3-(aminomethyl)-4-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3S,4R)-3-(aminomethyl)-4-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
PubChem CID18606764
Molecular FormulaC21H25NO6
Molecular Weight387.43 g/mol
Exact Mass387.17
IUPAC Name(1S,2S,3S,4R)-3-(aminomethyl)-4-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
SMILESCOc1cc([C@H]2c3ccccc3[C@H](O)[C@H](CN)[C@H]2C(=O)O)cc(OC)c1OC
InChIInChI=1S/C21H25NO6/c1-26-15-8-11(9-16(27-2)20(15)28-3)17-12-6-4-5-7-13(12)19(23)14(10-22)18(17)21(24)25/h4-9,14,17-19,23H,10,22H2,1-3H3,(H,24,25)/t14-,17+,18-,19+/m1/s1
InChIKeyMUZBVPFDDTVLOP-FDPIWHGQSA-N
XLogP2.17
TPSA111.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid
CID 18427662
(5R,6S,7S,8R)-8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylic acid
CID 25022072
1-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid
CID 140974945
ethyl (1R,2S)-4-hydroxy-3-(hydroxymethyl)-7-methoxy-6-methyl-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 11102575
(5R,6R,7R,8R)-8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylic acid;3-methylhexane
CID 174862139
prop-2-enyl (5R,6S,7R,8R)-8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate
CID 45484277
(1S,3S)-1,3-diphenyl-2,3-dihydro-1H-indene-2-carboxylic acid
CID 70130242
tert-butyl (5R,6R,7R,8R)-8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate
CID 102275318
(5R,6S,7R,8R)-N-ethyl-8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxamide
CID 45484287
(3S,4R)-2-methyl-1-oxo-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid
CID 10833023
(4-phenylphenyl) 2-(3,4,5-trimethoxyphenyl)acetate
CID 7926501
ethyl (2S,3R)-3-phenyl-1-[(3,4,5-trimethoxyphenyl)methyl]aziridine-2-carboxylate
CID 101426746

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R)-3-(aminomethyl)-4-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid?
The IUPAC name of (1S,2S,3S,4R)-3-(aminomethyl)-4-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid (CID 18606764) is (1S,2S,3S,4R)-3-(aminomethyl)-4-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid.
What is the SMILES notation for (1S,2S,3S,4R)-3-(aminomethyl)-4-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid?
The canonical SMILES for (1S,2S,3S,4R)-3-(aminomethyl)-4-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid is COc1cc([C@H]2c3ccccc3[C@H](O)[C@H](CN)[C@H]2C(=O)O)cc(OC)c1OC.
What is the InChIKey of (1S,2S,3S,4R)-3-(aminomethyl)-4-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid?
The InChIKey is MUZBVPFDDTVLOP-FDPIWHGQSA-N. The full InChI is InChI=1S/C21H25NO6/c1-26-15-8-11(9-16(27-2)20(15)28-3)17-12-6-4-5-7-13(12)19(23)14(10-22)18(17)21(24)25/h4-9,14,17-19,23H,10,22H2,1-3H3,(H,24,25)/t14-,17+,18-,19+/m1/s1.
What are the key properties of (1S,2S,3S,4R)-3-(aminomethyl)-4-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid?
(1S,2S,3S,4R)-3-(aminomethyl)-4-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid has a molecular weight of 387.43 g/mol, XLogP of 2.17, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R)-3-(aminomethyl)-4-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 18606764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).