3-[4-[2-[[3-[(2S)-2-amino-2-carboxyethyl]-1H-indol-5-yl]oxy]ethoxy]phenyl]-2-ethoxypropanoic acid

C24H28N2O7 — CID 141111719

IUPAC3-[4-[2-[[3-[(2S)-2-amino-2-carboxyethyl]-1H-indol-5-yl]oxy]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCOc2ccc3[nH]cc(C[C@H](N)C(=O)O)c3c2)cc1)C(=O)O
InChIInChI=1S/C24H28N2O7/c1-2-31-22(24(29)30)11-15-3-5-17(6-4-15)32-9-10-33-18-7-8-21-19(13-18)16(14-26-21)12-20(25)23(27)28/h3-8,13-14,20,22,26H,2,9-12,25H2,1H3,(H,27,28)(H,29,30)/t20-,22?/m0/s1
InChIKeyPFPJSTBNJSSDFL-AIBWNMTMSA-N
MW456.50 g/mol
LogP2.61
Rot. Bonds13

About 3-[4-[2-[[3-[(2S)-2-amino-2-carboxyethyl]-1H-indol-5-yl]oxy]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[[3-[(2S)-2-amino-2-carboxyethyl]-1H-indol-5-yl]oxy]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 141111719) has the molecular formula C24H28N2O7 and a molecular weight of 456.50 g/mol. Its IUPAC name is 3-[4-[2-[[3-[(2S)-2-amino-2-carboxyethyl]-1H-indol-5-yl]oxy]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[[3-[(2S)-2-amino-2-carboxyethyl]-1H-indol-5-yl]oxy]ethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID141111719
Molecular FormulaC24H28N2O7
Molecular Weight456.50 g/mol
Exact Mass456.19
IUPAC Name3-[4-[2-[[3-[(2S)-2-amino-2-carboxyethyl]-1H-indol-5-yl]oxy]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCOc2ccc3[nH]cc(C[C@H](N)C(=O)O)c3c2)cc1)C(=O)O
InChIInChI=1S/C24H28N2O7/c1-2-31-22(24(29)30)11-15-3-5-17(6-4-15)32-9-10-33-18-7-8-21-19(13-18)16(14-26-21)12-20(25)23(27)28/h3-8,13-14,20,22,26H,2,9-12,25H2,1H3,(H,27,28)(H,29,30)/t20-,22?/m0/s1
InChIKeyPFPJSTBNJSSDFL-AIBWNMTMSA-N
XLogP2.61
TPSA144.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-(5-ethoxy-1H-indol-3-yl)propanoic acid
CID 131887373
(2S)-2-amino-3-[5-(2-fluoroethoxy)-1H-indol-3-yl]propanoic acid
CID 91265595
2-amino-3-[5-[2-[4-[2-(2-carboxyethoxy)ethyl]phenoxy]ethoxy]-1H-indol-3-yl]propanoic acid
CID 174519471
(2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid
CID 175665456
methyl 2-amino-3-[5-(2-methoxyethoxy)-1H-indol-3-yl]propanoate
CID 123770984
acetic acid;3-(5-acetyloxy-1H-indol-3-yl)-2-aminopropanoic acid
CID 23319769
2-ethoxy-3-[4-(2-phenylethoxy)phenyl]propanoic acid
CID 72556449
3-[4-[2-(4-benzylphenoxy)ethoxy]phenyl]-2-ethoxypropanoic acid
CID 141125255
2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;hydrate
CID 18530245
(2S)-2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;hydrochloride
CID 21122035
2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;ethane
CID 145142449
3-(2-amino-2-carboxyethyl)-1H-indole-5-carboxylic acid
CID 22669189

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[[3-[(2S)-2-amino-2-carboxyethyl]-1H-indol-5-yl]oxy]ethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[4-[2-[[3-[(2S)-2-amino-2-carboxyethyl]-1H-indol-5-yl]oxy]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 141111719) is 3-[4-[2-[[3-[(2S)-2-amino-2-carboxyethyl]-1H-indol-5-yl]oxy]ethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[2-[[3-[(2S)-2-amino-2-carboxyethyl]-1H-indol-5-yl]oxy]ethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[2-[[3-[(2S)-2-amino-2-carboxyethyl]-1H-indol-5-yl]oxy]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCOc2ccc3[nH]cc(C[C@H](N)C(=O)O)c3c2)cc1)C(=O)O.
What is the InChIKey of 3-[4-[2-[[3-[(2S)-2-amino-2-carboxyethyl]-1H-indol-5-yl]oxy]ethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is PFPJSTBNJSSDFL-AIBWNMTMSA-N. The full InChI is InChI=1S/C24H28N2O7/c1-2-31-22(24(29)30)11-15-3-5-17(6-4-15)32-9-10-33-18-7-8-21-19(13-18)16(14-26-21)12-20(25)23(27)28/h3-8,13-14,20,22,26H,2,9-12,25H2,1H3,(H,27,28)(H,29,30)/t20-,22?/m0/s1.
What are the key properties of 3-[4-[2-[[3-[(2S)-2-amino-2-carboxyethyl]-1H-indol-5-yl]oxy]ethoxy]phenyl]-2-ethoxypropanoic acid?
3-[4-[2-[[3-[(2S)-2-amino-2-carboxyethyl]-1H-indol-5-yl]oxy]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 456.50 g/mol, XLogP of 2.61, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[[3-[(2S)-2-amino-2-carboxyethyl]-1H-indol-5-yl]oxy]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 141111719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).