(2S)-2-amino-3-(5-ethoxy-1H-indol-3-yl)propanoic acid

C13H16N2O3 — CID 131887373

IUPAC(2S)-2-amino-3-(5-ethoxy-1H-indol-3-yl)propanoic acid
SMILESCCOc1ccc2[nH]cc(C[C@H](N)C(=O)O)c2c1
InChIInChI=1S/C13H16N2O3/c1-2-18-9-3-4-12-10(6-9)8(7-15-12)5-11(14)13(16)17/h3-4,6-7,11,15H,2,5,14H2,1H3,(H,16,17)/t11-/m0/s1
InChIKeyKPUSHXOQWJGXNJ-NSHDSACASA-N
MW248.28 g/mol
LogP1.52
Rot. Bonds5

About (2S)-2-amino-3-(5-ethoxy-1H-indol-3-yl)propanoic acid

(2S)-2-amino-3-(5-ethoxy-1H-indol-3-yl)propanoic acid (PubChem CID 131887373) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is (2S)-2-amino-3-(5-ethoxy-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(5-ethoxy-1H-indol-3-yl)propanoic acid
PubChem CID131887373
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name(2S)-2-amino-3-(5-ethoxy-1H-indol-3-yl)propanoic acid
SMILESCCOc1ccc2[nH]cc(C[C@H](N)C(=O)O)c2c1
InChIInChI=1S/C13H16N2O3/c1-2-18-9-3-4-12-10(6-9)8(7-15-12)5-11(14)13(16)17/h3-4,6-7,11,15H,2,5,14H2,1H3,(H,16,17)/t11-/m0/s1
InChIKeyKPUSHXOQWJGXNJ-NSHDSACASA-N
XLogP1.52
TPSA88.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid
CID 175665456
(2S)-2-amino-3-[5-(2-fluoroethoxy)-1H-indol-3-yl]propanoic acid
CID 91265595
acetic acid;3-(5-acetyloxy-1H-indol-3-yl)-2-aminopropanoic acid
CID 23319769
3-[4-[2-[[3-[(2S)-2-amino-2-carboxyethyl]-1H-indol-5-yl]oxy]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 141111719
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
methyl 2-amino-3-[5-(2-methoxyethoxy)-1H-indol-3-yl]propanoate
CID 123770984
3-(2-amino-2-carboxyethyl)-1H-indole-5-carboxylic acid
CID 22669189
2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;methane;2-methylpropane
CID 164563516
(2S)-2-amino-3-[5-(4-methylphenyl)-1H-indol-3-yl]propanoic acid
CID 25111495
2-amino-3-(5-methylsulfanyl-1H-indol-3-yl)propanoic acid
CID 86104362

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(5-ethoxy-1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(5-ethoxy-1H-indol-3-yl)propanoic acid (CID 131887373) is (2S)-2-amino-3-(5-ethoxy-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(5-ethoxy-1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(5-ethoxy-1H-indol-3-yl)propanoic acid is CCOc1ccc2[nH]cc(C[C@H](N)C(=O)O)c2c1.
What is the InChIKey of (2S)-2-amino-3-(5-ethoxy-1H-indol-3-yl)propanoic acid?
The InChIKey is KPUSHXOQWJGXNJ-NSHDSACASA-N. The full InChI is InChI=1S/C13H16N2O3/c1-2-18-9-3-4-12-10(6-9)8(7-15-12)5-11(14)13(16)17/h3-4,6-7,11,15H,2,5,14H2,1H3,(H,16,17)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-3-(5-ethoxy-1H-indol-3-yl)propanoic acid?
(2S)-2-amino-3-(5-ethoxy-1H-indol-3-yl)propanoic acid has a molecular weight of 248.28 g/mol, XLogP of 1.52, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(5-ethoxy-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 131887373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).