[(2S)-2-amino-3-methylbutyl] 1-[2-(hydroxymethyl)-4,6-dimethoxyphenyl]-4,5-dimethoxynaphthalene-2-carboxylate

C27H33NO7 — CID 10480435

IUPAC[(2S)-2-amino-3-methylbutyl] 1-[2-(hydroxymethyl)-4,6-dimethoxyphenyl]-4,5-dimethoxynaphthalene-2-carboxylate
SMILESCOc1cc(CO)c(-c2c(C(=O)OC[C@@H](N)C(C)C)cc(OC)c3c(OC)cccc23)c(OC)c1
InChIInChI=1S/C27H33NO7/c1-15(2)20(28)14-35-27(30)19-12-23(34-6)26-18(8-7-9-21(26)32-4)25(19)24-16(13-29)10-17(31-3)11-22(24)33-5/h7-12,15,20,29H,13-14,28H2,1-6H3/t20-/m1/s1
InChIKeyYVGCCWMEWJVFIE-HXUWFJFHSA-N
MW483.56 g/mol
LogP4.17
Rot. Bonds10

About [(2S)-2-amino-3-methylbutyl] 1-[2-(hydroxymethyl)-4,6-dimethoxyphenyl]-4,5-dimethoxynaphthalene-2-carboxylate

[(2S)-2-amino-3-methylbutyl] 1-[2-(hydroxymethyl)-4,6-dimethoxyphenyl]-4,5-dimethoxynaphthalene-2-carboxylate (PubChem CID 10480435) has the molecular formula C27H33NO7 and a molecular weight of 483.56 g/mol. Its IUPAC name is [(2S)-2-amino-3-methylbutyl] 1-[2-(hydroxymethyl)-4,6-dimethoxyphenyl]-4,5-dimethoxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-2-amino-3-methylbutyl] 1-[2-(hydroxymethyl)-4,6-dimethoxyphenyl]-4,5-dimethoxynaphthalene-2-carboxylate
PubChem CID10480435
Molecular FormulaC27H33NO7
Molecular Weight483.56 g/mol
Exact Mass483.23
IUPAC Name[(2S)-2-amino-3-methylbutyl] 1-[2-(hydroxymethyl)-4,6-dimethoxyphenyl]-4,5-dimethoxynaphthalene-2-carboxylate
SMILESCOc1cc(CO)c(-c2c(C(=O)OC[C@@H](N)C(C)C)cc(OC)c3c(OC)cccc23)c(OC)c1
InChIInChI=1S/C27H33NO7/c1-15(2)20(28)14-35-27(30)19-12-23(34-6)26-18(8-7-9-21(26)32-4)25(19)24-16(13-29)10-17(31-3)11-22(24)33-5/h7-12,15,20,29H,13-14,28H2,1-6H3/t20-/m1/s1
InChIKeyYVGCCWMEWJVFIE-HXUWFJFHSA-N
XLogP4.17
TPSA109.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.56
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(2S)-2-amino-3-methylbutyl] 1-[2-(hydroxymethyl)-4,6-dimethoxyphenyl]-4,5-dimethoxynaphthalene-2-carboxylate with MolForge

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Related Compounds

[(2S)-2-amino-3-methylbutyl] 2-[6-[(2S)-2-amino-3-methylbutoxy]carbonyl-2,3,4-trimethoxyphenyl]-3,4,5-trimethoxybenzoate
CID 10483596
[(2S)-2-amino-3-methylbutyl] 2-aminobenzoate
CID 10977037
naphthalen-1-ylmethyl 2,4-dimethoxybenzoate
CID 2504618
3-amino-1-(3-methoxyphenyl)-4-methylpentan-1-one
CID 116606296
(2S)-1-[2-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-3,5-dimethoxyphenyl]propan-2-ol
CID 10927384
ethyl 3,8-dimethoxynaphthalene-2-carboxylate
CID 170872170
[2-(2-amino-3-methylbutanoyl)oxy-3-methoxyphenyl] 2-amino-3-methylbutanoate
CID 175864999
2-methylpropyl 2-methoxy-4-methylbenzoate
CID 141306404
2-(7-methoxy-1H-indol-3-yl)-N-propan-2-ylacetamide
CID 110847883
1-(6,8-dimethoxynaphthalen-1-yl)-3-hydroxypropan-2-one
CID 70253962
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 1,2-dihydroacenaphthylene-5-carboxylate
CID 18123658
tert-butyl 4-hydroxy-5-methoxy-1-(3-methoxyphenyl)naphthalene-2-carboxylate
CID 44725396

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-3-methylbutyl] 1-[2-(hydroxymethyl)-4,6-dimethoxyphenyl]-4,5-dimethoxynaphthalene-2-carboxylate?
The IUPAC name of [(2S)-2-amino-3-methylbutyl] 1-[2-(hydroxymethyl)-4,6-dimethoxyphenyl]-4,5-dimethoxynaphthalene-2-carboxylate (CID 10480435) is [(2S)-2-amino-3-methylbutyl] 1-[2-(hydroxymethyl)-4,6-dimethoxyphenyl]-4,5-dimethoxynaphthalene-2-carboxylate.
What is the SMILES notation for [(2S)-2-amino-3-methylbutyl] 1-[2-(hydroxymethyl)-4,6-dimethoxyphenyl]-4,5-dimethoxynaphthalene-2-carboxylate?
The canonical SMILES for [(2S)-2-amino-3-methylbutyl] 1-[2-(hydroxymethyl)-4,6-dimethoxyphenyl]-4,5-dimethoxynaphthalene-2-carboxylate is COc1cc(CO)c(-c2c(C(=O)OC[C@@H](N)C(C)C)cc(OC)c3c(OC)cccc23)c(OC)c1.
What is the InChIKey of [(2S)-2-amino-3-methylbutyl] 1-[2-(hydroxymethyl)-4,6-dimethoxyphenyl]-4,5-dimethoxynaphthalene-2-carboxylate?
The InChIKey is YVGCCWMEWJVFIE-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H33NO7/c1-15(2)20(28)14-35-27(30)19-12-23(34-6)26-18(8-7-9-21(26)32-4)25(19)24-16(13-29)10-17(31-3)11-22(24)33-5/h7-12,15,20,29H,13-14,28H2,1-6H3/t20-/m1/s1.
What are the key properties of [(2S)-2-amino-3-methylbutyl] 1-[2-(hydroxymethyl)-4,6-dimethoxyphenyl]-4,5-dimethoxynaphthalene-2-carboxylate?
[(2S)-2-amino-3-methylbutyl] 1-[2-(hydroxymethyl)-4,6-dimethoxyphenyl]-4,5-dimethoxynaphthalene-2-carboxylate has a molecular weight of 483.56 g/mol, XLogP of 4.17, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-3-methylbutyl] 1-[2-(hydroxymethyl)-4,6-dimethoxyphenyl]-4,5-dimethoxynaphthalene-2-carboxylate is sourced from PubChem (CID 10480435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).