(3-methoxy-3-methylbutyl) (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate

C15H23NO5 — CID 106665955

IUPAC(3-methoxy-3-methylbutyl) (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
SMILESCOC(C)(C)CCOC(=O)[C@@H](N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C15H23NO5/c1-15(2,20-3)6-7-21-14(19)11(16)8-10-4-5-12(17)13(18)9-10/h4-5,9,11,17-18H,6-8,16H2,1-3H3/t11-/m0/s1
InChIKeyMXSUPPMRWRIMOF-NSHDSACASA-N
MW297.35 g/mol
LogP1.33
Rot. Bonds7

About (3-methoxy-3-methylbutyl) (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate

(3-methoxy-3-methylbutyl) (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate (PubChem CID 106665955) has the molecular formula C15H23NO5 and a molecular weight of 297.35 g/mol. Its IUPAC name is (3-methoxy-3-methylbutyl) (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate.

Molecular Properties

Compound Name(3-methoxy-3-methylbutyl) (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
PubChem CID106665955
Molecular FormulaC15H23NO5
Molecular Weight297.35 g/mol
Exact Mass297.16
IUPAC Name(3-methoxy-3-methylbutyl) (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
SMILESCOC(C)(C)CCOC(=O)[C@@H](N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C15H23NO5/c1-15(2,20-3)6-7-21-14(19)11(16)8-10-4-5-12(17)13(18)9-10/h4-5,9,11,17-18H,6-8,16H2,1-3H3/t11-/m0/s1
InChIKeyMXSUPPMRWRIMOF-NSHDSACASA-N
XLogP1.33
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

propyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 61151507
2-acetyloxyethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride
CID 57462281
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(2-methoxy-2-methylpropyl)propanamide
CID 104761351
tert-butyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 10857989
butyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride
CID 44814688
pentyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 10038614
2-propoxyethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 63684327
(2R)-2-amino-3-(3,4-dihydroxyphenyl)propanamide
CID 14274714
difluoromethyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 77228618
[(2R)-3-acetyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 25055337
[(2S,3R)-3-[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]oxybutan-2-yl] 3,3-dimethylbutanoate
CID 90891448
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;uranium
CID 157307595

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-3-methylbutyl) (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate?
The IUPAC name of (3-methoxy-3-methylbutyl) (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate (CID 106665955) is (3-methoxy-3-methylbutyl) (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate.
What is the SMILES notation for (3-methoxy-3-methylbutyl) (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate?
The canonical SMILES for (3-methoxy-3-methylbutyl) (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate is COC(C)(C)CCOC(=O)[C@@H](N)Cc1ccc(O)c(O)c1.
What is the InChIKey of (3-methoxy-3-methylbutyl) (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate?
The InChIKey is MXSUPPMRWRIMOF-NSHDSACASA-N. The full InChI is InChI=1S/C15H23NO5/c1-15(2,20-3)6-7-21-14(19)11(16)8-10-4-5-12(17)13(18)9-10/h4-5,9,11,17-18H,6-8,16H2,1-3H3/t11-/m0/s1.
What are the key properties of (3-methoxy-3-methylbutyl) (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate?
(3-methoxy-3-methylbutyl) (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate has a molecular weight of 297.35 g/mol, XLogP of 1.33, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-3-methylbutyl) (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate is sourced from PubChem (CID 106665955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).