(2-butoxy-2-oxoethyl) (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoate

C17H22N2O5 — CID 13117392

IUPAC(2-butoxy-2-oxoethyl) (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoate
SMILESCCCCOC(=O)COC(=O)[C@@H](N)Cc1c[nH]c2ccc(O)cc12
InChIInChI=1S/C17H22N2O5/c1-2-3-6-23-16(21)10-24-17(22)14(18)7-11-9-19-15-5-4-12(20)8-13(11)15/h4-5,8-9,14,19-20H,2-3,6-7,10,18H2,1H3/t14-/m0/s1
InChIKeyGMEXDIGLKKXCMP-AWEZNQCLSA-N
MW334.37 g/mol
LogP1.63
Rot. Bonds8

About (2-butoxy-2-oxoethyl) (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoate

(2-butoxy-2-oxoethyl) (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoate (PubChem CID 13117392) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is (2-butoxy-2-oxoethyl) (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name(2-butoxy-2-oxoethyl) (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoate
PubChem CID13117392
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name(2-butoxy-2-oxoethyl) (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoate
SMILESCCCCOC(=O)COC(=O)[C@@H](N)Cc1c[nH]c2ccc(O)cc12
InChIInChI=1S/C17H22N2O5/c1-2-3-6-23-16(21)10-24-17(22)14(18)7-11-9-19-15-5-4-12(20)8-13(11)15/h4-5,8-9,14,19-20H,2-3,6-7,10,18H2,1H3/t14-/m0/s1
InChIKeyGMEXDIGLKKXCMP-AWEZNQCLSA-N
XLogP1.63
TPSA114.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-oxo-2-propoxyethyl) (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoate
CID 13117400
methyl 2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoate
CID 14288547
(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl fluoride
CID 144798694
hexyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 11601701
dodecyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 54155349
octyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
CID 91979300
2-amino-N-ethyl-3-(5-hydroxy-1H-indol-3-yl)propanamide
CID 19862462
2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;methane;2-methylpropane
CID 164563516
ethyl 2-amino-3-(5-amino-1H-indol-3-yl)propanoate
CID 10890233
tert-butyl 4-[[(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]butanoate
CID 57160079
methyl 2-amino-3-[5-(2-methoxyethoxy)-1H-indol-3-yl]propanoate
CID 123770984
methyl 3-(5-hydroxy-1H-indol-3-yl)-2-methylpropanoate
CID 66819072

Frequently Asked Questions

What is the IUPAC name of (2-butoxy-2-oxoethyl) (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoate?
The IUPAC name of (2-butoxy-2-oxoethyl) (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoate (CID 13117392) is (2-butoxy-2-oxoethyl) (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoate.
What is the SMILES notation for (2-butoxy-2-oxoethyl) (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoate?
The canonical SMILES for (2-butoxy-2-oxoethyl) (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoate is CCCCOC(=O)COC(=O)[C@@H](N)Cc1c[nH]c2ccc(O)cc12.
What is the InChIKey of (2-butoxy-2-oxoethyl) (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoate?
The InChIKey is GMEXDIGLKKXCMP-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-2-3-6-23-16(21)10-24-17(22)14(18)7-11-9-19-15-5-4-12(20)8-13(11)15/h4-5,8-9,14,19-20H,2-3,6-7,10,18H2,1H3/t14-/m0/s1.
What are the key properties of (2-butoxy-2-oxoethyl) (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoate?
(2-butoxy-2-oxoethyl) (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoate has a molecular weight of 334.37 g/mol, XLogP of 1.63, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butoxy-2-oxoethyl) (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoate is sourced from PubChem (CID 13117392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).