(2S)-2-amino-3-[1-(1-hydroxyethyl)indol-3-yl]propanoic acid

C13H16N2O3 — CID 71351502

IUPAC(2S)-2-amino-3-[1-(1-hydroxyethyl)indol-3-yl]propanoic acid
SMILESCC(O)n1cc(C[C@H](N)C(=O)O)c2ccccc21
InChIInChI=1S/C13H16N2O3/c1-8(16)15-7-9(6-11(14)13(17)18)10-4-2-3-5-12(10)15/h2-5,7-8,11,16H,6,14H2,1H3,(H,17,18)/t8?,11-/m0/s1
InChIKeyCWWHBGTYXYWLBL-LYNSQETBSA-N
MW248.28 g/mol
LogP1.11
Rot. Bonds4

About (2S)-2-amino-3-[1-(1-hydroxyethyl)indol-3-yl]propanoic acid

(2S)-2-amino-3-[1-(1-hydroxyethyl)indol-3-yl]propanoic acid (PubChem CID 71351502) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is (2S)-2-amino-3-[1-(1-hydroxyethyl)indol-3-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[1-(1-hydroxyethyl)indol-3-yl]propanoic acid
PubChem CID71351502
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name(2S)-2-amino-3-[1-(1-hydroxyethyl)indol-3-yl]propanoic acid
SMILESCC(O)n1cc(C[C@H](N)C(=O)O)c2ccccc21
InChIInChI=1S/C13H16N2O3/c1-8(16)15-7-9(6-11(14)13(17)18)10-4-2-3-5-12(10)15/h2-5,7-8,11,16H,6,14H2,1H3,(H,17,18)/t8?,11-/m0/s1
InChIKeyCWWHBGTYXYWLBL-LYNSQETBSA-N
XLogP1.11
TPSA88.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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2-amino-3-[1-(3-methylbut-2-enyl)indol-3-yl]propanoic acid
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(2S)-2-amino-3-[1-[(2S,3S)-2-amino-3-methylpentanoyl]indol-3-yl]propanoic acid
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3-[(2R)-2-aminopropyl]indole-1-carboxylic acid;(2R)-2-amino-3-sulfanylpropanoic acid
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(2S)-2-amino-3-[1-(2H-tetrazol-5-ylmethyl)indol-3-yl]propanoic acid
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(2S)-2-amino-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]propanoic acid
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(2S)-2-amino-3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[1-(1-hydroxyethyl)indol-3-yl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[1-(1-hydroxyethyl)indol-3-yl]propanoic acid (CID 71351502) is (2S)-2-amino-3-[1-(1-hydroxyethyl)indol-3-yl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[1-(1-hydroxyethyl)indol-3-yl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[1-(1-hydroxyethyl)indol-3-yl]propanoic acid is CC(O)n1cc(C[C@H](N)C(=O)O)c2ccccc21.
What is the InChIKey of (2S)-2-amino-3-[1-(1-hydroxyethyl)indol-3-yl]propanoic acid?
The InChIKey is CWWHBGTYXYWLBL-LYNSQETBSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-8(16)15-7-9(6-11(14)13(17)18)10-4-2-3-5-12(10)15/h2-5,7-8,11,16H,6,14H2,1H3,(H,17,18)/t8?,11-/m0/s1.
What are the key properties of (2S)-2-amino-3-[1-(1-hydroxyethyl)indol-3-yl]propanoic acid?
(2S)-2-amino-3-[1-(1-hydroxyethyl)indol-3-yl]propanoic acid has a molecular weight of 248.28 g/mol, XLogP of 1.11, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[1-(1-hydroxyethyl)indol-3-yl]propanoic acid is sourced from PubChem (CID 71351502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).