(2-butyl-4-methoxynaphthalen-1-yl) (2S)-2-amino-3-methylbutanoate

C20H27NO3 — CID 14100498

IUPAC(2-butyl-4-methoxynaphthalen-1-yl) (2S)-2-amino-3-methylbutanoate
SMILESCCCCc1cc(OC)c2ccccc2c1OC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C20H27NO3/c1-5-6-9-14-12-17(23-4)15-10-7-8-11-16(15)19(14)24-20(22)18(21)13(2)3/h7-8,10-13,18H,5-6,9,21H2,1-4H3/t18-/m0/s1
InChIKeyVTQCIHOIPKIWGK-SFHVURJKSA-N
MW329.44 g/mol
LogP4.08
Rot. Bonds7

About (2-butyl-4-methoxynaphthalen-1-yl) (2S)-2-amino-3-methylbutanoate

(2-butyl-4-methoxynaphthalen-1-yl) (2S)-2-amino-3-methylbutanoate (PubChem CID 14100498) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is (2-butyl-4-methoxynaphthalen-1-yl) (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name(2-butyl-4-methoxynaphthalen-1-yl) (2S)-2-amino-3-methylbutanoate
PubChem CID14100498
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name(2-butyl-4-methoxynaphthalen-1-yl) (2S)-2-amino-3-methylbutanoate
SMILESCCCCc1cc(OC)c2ccccc2c1OC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C20H27NO3/c1-5-6-9-14-12-17(23-4)15-10-7-8-11-16(15)19(14)24-20(22)18(21)13(2)3/h7-8,10-13,18H,5-6,9,21H2,1-4H3/t18-/m0/s1
InChIKeyVTQCIHOIPKIWGK-SFHVURJKSA-N
XLogP4.08
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-(2-amino-3-methylbutanoyl)oxy-3-methoxyphenyl] 2-amino-3-methylbutanoate
CID 175864999
[2-methoxy-4-(2-methylhexoxycarbonyloxy)naphthalen-1-yl] 2-methylhexyl carbonate
CID 19886888
(3-methoxy-4-nonanoyloxynaphthalen-1-yl) nonanoate
CID 153323087
(4-methoxynaphthalen-1-yl) 2-methylpropanoate
CID 142734241
(6-methoxy-2-oxobenzo[h]chromen-4-yl)methyl (2S)-2-amino-3-methylbutanoate
CID 56642560
(2-methoxyphenyl) 2-methylpropanoate
CID 836904
[10-(2-ethylhexanoyloxy)-2,3-dimethylanthracen-9-yl] 2-ethylhexanoate
CID 135239799
(4-hexoxy-3-methoxynaphthalen-1-yl) acetate
CID 19873098
2-butyl-7-methoxycyclohepta-2,4,6-trien-1-one
CID 162445839
(3-methoxy-4-propoxynaphthalen-1-yl) methyl carbonate
CID 19872769
O-(2-butylphenyl) carbamothioate;carbamothioic S-acid
CID 87663702
(2-butylphenyl) (2-ethylphenyl) carbonate
CID 19107219

Frequently Asked Questions

What is the IUPAC name of (2-butyl-4-methoxynaphthalen-1-yl) (2S)-2-amino-3-methylbutanoate?
The IUPAC name of (2-butyl-4-methoxynaphthalen-1-yl) (2S)-2-amino-3-methylbutanoate (CID 14100498) is (2-butyl-4-methoxynaphthalen-1-yl) (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for (2-butyl-4-methoxynaphthalen-1-yl) (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for (2-butyl-4-methoxynaphthalen-1-yl) (2S)-2-amino-3-methylbutanoate is CCCCc1cc(OC)c2ccccc2c1OC(=O)[C@@H](N)C(C)C.
What is the InChIKey of (2-butyl-4-methoxynaphthalen-1-yl) (2S)-2-amino-3-methylbutanoate?
The InChIKey is VTQCIHOIPKIWGK-SFHVURJKSA-N. The full InChI is InChI=1S/C20H27NO3/c1-5-6-9-14-12-17(23-4)15-10-7-8-11-16(15)19(14)24-20(22)18(21)13(2)3/h7-8,10-13,18H,5-6,9,21H2,1-4H3/t18-/m0/s1.
What are the key properties of (2-butyl-4-methoxynaphthalen-1-yl) (2S)-2-amino-3-methylbutanoate?
(2-butyl-4-methoxynaphthalen-1-yl) (2S)-2-amino-3-methylbutanoate has a molecular weight of 329.44 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butyl-4-methoxynaphthalen-1-yl) (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 14100498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).