(2S)-2-(2-aminoethoxy)-3-(1H-indol-3-yl)propanoic acid

C13H16N2O3 — CID 167001010

IUPAC(2S)-2-(2-aminoethoxy)-3-(1H-indol-3-yl)propanoic acid
SMILESNCCO[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C13H16N2O3/c14-5-6-18-12(13(16)17)7-9-8-15-11-4-2-1-3-10(9)11/h1-4,8,12,15H,5-7,14H2,(H,16,17)/t12-/m0/s1
InChIKeyABPHHCIQWREKKG-LBPRGKRZSA-N
MW248.28 g/mol
LogP1.14
Rot. Bonds6

About (2S)-2-(2-aminoethoxy)-3-(1H-indol-3-yl)propanoic acid

(2S)-2-(2-aminoethoxy)-3-(1H-indol-3-yl)propanoic acid (PubChem CID 167001010) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is (2S)-2-(2-aminoethoxy)-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-aminoethoxy)-3-(1H-indol-3-yl)propanoic acid
PubChem CID167001010
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name(2S)-2-(2-aminoethoxy)-3-(1H-indol-3-yl)propanoic acid
SMILESNCCO[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C13H16N2O3/c14-5-6-18-12(13(16)17)7-9-8-15-11-4-2-1-3-10(9)11/h1-4,8,12,15H,5-7,14H2,(H,16,17)/t12-/m0/s1
InChIKeyABPHHCIQWREKKG-LBPRGKRZSA-N
XLogP1.14
TPSA88.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
2-(2-aminoethylamino)-3-(1H-indol-3-yl)propanoic acid
CID 75310465
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;manganese
CID 159424306
CID 70188356
CID 70188356
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CID 175305655
2-amino-3-(1H-indol-3-yl)propanoic acid;dihydrate
CID 86010535
[1-carboxy-2-(1H-indol-3-yl)ethyl]azanium
CID 5460842
3-(1H-indol-3-yl)-2-(3-sulfanylpropanoyloxy)propanoic acid
CID 88675022
4-aminobutyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 139681771
3-(1H-indol-3-yl)-2-phenylpropanoic acid
CID 71683616
2-amino-3-(1H-indol-3-yl)propanoic acid;2-aminopropanoic acid
CID 19078905

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-aminoethoxy)-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-(2-aminoethoxy)-3-(1H-indol-3-yl)propanoic acid (CID 167001010) is (2S)-2-(2-aminoethoxy)-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(2-aminoethoxy)-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-(2-aminoethoxy)-3-(1H-indol-3-yl)propanoic acid is NCCO[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-(2-aminoethoxy)-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is ABPHHCIQWREKKG-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16N2O3/c14-5-6-18-12(13(16)17)7-9-8-15-11-4-2-1-3-10(9)11/h1-4,8,12,15H,5-7,14H2,(H,16,17)/t12-/m0/s1.
What are the key properties of (2S)-2-(2-aminoethoxy)-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-(2-aminoethoxy)-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 248.28 g/mol, XLogP of 1.14, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-aminoethoxy)-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 167001010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).