2-amino-3-[5-[2-[4-[2-(2-carboxyethoxy)ethyl]phenoxy]ethoxy]-1H-indol-3-yl]propanoic acid

C24H28N2O7 — CID 174519471

IUPAC2-amino-3-[5-[2-[4-[2-(2-carboxyethoxy)ethyl]phenoxy]ethoxy]-1H-indol-3-yl]propanoic acid
SMILESNC(Cc1c[nH]c2ccc(OCCOc3ccc(CCOCCC(=O)O)cc3)cc12)C(=O)O
InChIInChI=1S/C24H28N2O7/c25-21(24(29)30)13-17-15-26-22-6-5-19(14-20(17)22)33-12-11-32-18-3-1-16(2-4-18)7-9-31-10-8-23(27)28/h1-6,14-15,21,26H,7-13,25H2,(H,27,28)(H,29,30)
InChIKeyUPFXFJOXMFLPHD-UHFFFAOYSA-N
MW456.50 g/mol
LogP2.61
Rot. Bonds14

About 2-amino-3-[5-[2-[4-[2-(2-carboxyethoxy)ethyl]phenoxy]ethoxy]-1H-indol-3-yl]propanoic acid

2-amino-3-[5-[2-[4-[2-(2-carboxyethoxy)ethyl]phenoxy]ethoxy]-1H-indol-3-yl]propanoic acid (PubChem CID 174519471) has the molecular formula C24H28N2O7 and a molecular weight of 456.50 g/mol. Its IUPAC name is 2-amino-3-[5-[2-[4-[2-(2-carboxyethoxy)ethyl]phenoxy]ethoxy]-1H-indol-3-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[5-[2-[4-[2-(2-carboxyethoxy)ethyl]phenoxy]ethoxy]-1H-indol-3-yl]propanoic acid
PubChem CID174519471
Molecular FormulaC24H28N2O7
Molecular Weight456.50 g/mol
Exact Mass456.19
IUPAC Name2-amino-3-[5-[2-[4-[2-(2-carboxyethoxy)ethyl]phenoxy]ethoxy]-1H-indol-3-yl]propanoic acid
SMILESNC(Cc1c[nH]c2ccc(OCCOc3ccc(CCOCCC(=O)O)cc3)cc12)C(=O)O
InChIInChI=1S/C24H28N2O7/c25-21(24(29)30)13-17-15-26-22-6-5-19(14-20(17)22)33-12-11-32-18-3-1-16(2-4-18)7-9-31-10-8-23(27)28/h1-6,14-15,21,26H,7-13,25H2,(H,27,28)(H,29,30)
InChIKeyUPFXFJOXMFLPHD-UHFFFAOYSA-N
XLogP2.61
TPSA144.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
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-(2-fluoroethoxy)-1H-indol-3-yl]propanoic acid
CID 91265595
3-[4-[2-[[3-[(2S)-2-amino-2-carboxyethyl]-1H-indol-5-yl]oxy]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 141111719
(2S)-2-amino-3-(5-ethoxy-1H-indol-3-yl)propanoic acid
CID 131887373
(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
3-(2-amino-2-carboxyethyl)-1H-indole-5-carboxylic acid
CID 22669189
4-[[3-[(2S)-2-amino-2-carboxyethyl]-1H-indol-6-yl]oxymethyl]benzoic acid
CID 141111663
2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;hydrate
CID 18530245
(2S)-2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid;hydrate
CID 24721259
(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

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[5-[2-[4-[2-(2-carboxyethoxy)ethyl]phenoxy]ethoxy]-1H-indol-3-yl]propanoic acid?
The IUPAC name of 2-amino-3-[5-[2-[4-[2-(2-carboxyethoxy)ethyl]phenoxy]ethoxy]-1H-indol-3-yl]propanoic acid (CID 174519471) is 2-amino-3-[5-[2-[4-[2-(2-carboxyethoxy)ethyl]phenoxy]ethoxy]-1H-indol-3-yl]propanoic acid.
What is the SMILES notation for 2-amino-3-[5-[2-[4-[2-(2-carboxyethoxy)ethyl]phenoxy]ethoxy]-1H-indol-3-yl]propanoic acid?
The canonical SMILES for 2-amino-3-[5-[2-[4-[2-(2-carboxyethoxy)ethyl]phenoxy]ethoxy]-1H-indol-3-yl]propanoic acid is NC(Cc1c[nH]c2ccc(OCCOc3ccc(CCOCCC(=O)O)cc3)cc12)C(=O)O.
What is the InChIKey of 2-amino-3-[5-[2-[4-[2-(2-carboxyethoxy)ethyl]phenoxy]ethoxy]-1H-indol-3-yl]propanoic acid?
The InChIKey is UPFXFJOXMFLPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O7/c25-21(24(29)30)13-17-15-26-22-6-5-19(14-20(17)22)33-12-11-32-18-3-1-16(2-4-18)7-9-31-10-8-23(27)28/h1-6,14-15,21,26H,7-13,25H2,(H,27,28)(H,29,30).
What are the key properties of 2-amino-3-[5-[2-[4-[2-(2-carboxyethoxy)ethyl]phenoxy]ethoxy]-1H-indol-3-yl]propanoic acid?
2-amino-3-[5-[2-[4-[2-(2-carboxyethoxy)ethyl]phenoxy]ethoxy]-1H-indol-3-yl]propanoic acid has a molecular weight of 456.50 g/mol, XLogP of 2.61, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[5-[2-[4-[2-(2-carboxyethoxy)ethyl]phenoxy]ethoxy]-1H-indol-3-yl]propanoic acid is sourced from PubChem (CID 174519471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).