butyl (3S)-3-amino-4-(3,4-dihydroxyphenyl)butanoate

C14H21NO4 — CID 176729148

IUPACbutyl (3S)-3-amino-4-(3,4-dihydroxyphenyl)butanoate
SMILESCCCCOC(=O)C[C@@H](N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C14H21NO4/c1-2-3-6-19-14(18)9-11(15)7-10-4-5-12(16)13(17)8-10/h4-5,8,11,16-17H,2-3,6-7,9,15H2,1H3/t11-/m0/s1
InChIKeyXWZRIGBINPLUMF-NSHDSACASA-N
MW267.32 g/mol
LogP1.70
Rot. Bonds7

About butyl (3S)-3-amino-4-(3,4-dihydroxyphenyl)butanoate

butyl (3S)-3-amino-4-(3,4-dihydroxyphenyl)butanoate (PubChem CID 176729148) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is butyl (3S)-3-amino-4-(3,4-dihydroxyphenyl)butanoate.

Molecular Properties

Compound Namebutyl (3S)-3-amino-4-(3,4-dihydroxyphenyl)butanoate
PubChem CID176729148
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Namebutyl (3S)-3-amino-4-(3,4-dihydroxyphenyl)butanoate
SMILESCCCCOC(=O)C[C@@H](N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C14H21NO4/c1-2-3-6-19-14(18)9-11(15)7-10-4-5-12(16)13(17)8-10/h4-5,8,11,16-17H,2-3,6-7,9,15H2,1H3/t11-/m0/s1
InChIKeyXWZRIGBINPLUMF-NSHDSACASA-N
XLogP1.70
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-4-(3,4-dihydroxyphenyl)butanoate
CID 70879837
butyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride
CID 44814688
butyl 3-amino-4-phenylbutanoate
CID 147090513
pentyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 10038614
[(2R,3S)-3-butoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 91457081
propyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 61151507
butyl (2S)-2-amino-3-(3-butoxy-4-hydroxyphenyl)propanoate
CID 166028486
[(2R)-3-pentoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 25056137
butyl 3-amino-4-(2,4,5-trifluorophenyl)butanoate
CID 129041483
ethyl (2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate
CID 162882690
2-propoxyethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 63684327
4-(2-amino-3-hydroxy-3-octoxypropyl)benzene-1,2-diol
CID 143324744

Frequently Asked Questions

What is the IUPAC name of butyl (3S)-3-amino-4-(3,4-dihydroxyphenyl)butanoate?
The IUPAC name of butyl (3S)-3-amino-4-(3,4-dihydroxyphenyl)butanoate (CID 176729148) is butyl (3S)-3-amino-4-(3,4-dihydroxyphenyl)butanoate.
What is the SMILES notation for butyl (3S)-3-amino-4-(3,4-dihydroxyphenyl)butanoate?
The canonical SMILES for butyl (3S)-3-amino-4-(3,4-dihydroxyphenyl)butanoate is CCCCOC(=O)C[C@@H](N)Cc1ccc(O)c(O)c1.
What is the InChIKey of butyl (3S)-3-amino-4-(3,4-dihydroxyphenyl)butanoate?
The InChIKey is XWZRIGBINPLUMF-NSHDSACASA-N. The full InChI is InChI=1S/C14H21NO4/c1-2-3-6-19-14(18)9-11(15)7-10-4-5-12(16)13(17)8-10/h4-5,8,11,16-17H,2-3,6-7,9,15H2,1H3/t11-/m0/s1.
What are the key properties of butyl (3S)-3-amino-4-(3,4-dihydroxyphenyl)butanoate?
butyl (3S)-3-amino-4-(3,4-dihydroxyphenyl)butanoate has a molecular weight of 267.32 g/mol, XLogP of 1.70, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (3S)-3-amino-4-(3,4-dihydroxyphenyl)butanoate is sourced from PubChem (CID 176729148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).