(2S)-2-amino-3-[(2R,3R)-2-(2-hydroxyethyl)-2,3-dihydro-1H-indol-3-yl]propanoic acid

C13H18N2O3 — CID 58171090

IUPAC(2S)-2-amino-3-[(2R,3R)-2-(2-hydroxyethyl)-2,3-dihydro-1H-indol-3-yl]propanoic acid
SMILESN[C@@H](C[C@@H]1c2ccccc2N[C@@H]1CCO)C(=O)O
InChIInChI=1S/C13H18N2O3/c14-10(13(17)18)7-9-8-3-1-2-4-11(8)15-12(9)5-6-16/h1-4,9-10,12,15-16H,5-7,14H2,(H,17,18)/t9-,10+,12-/m1/s1
InChIKeyWSXWDVNTOOSPOL-JFGNBEQYSA-N
MW250.30 g/mol
LogP0.75
Rot. Bonds5

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

(2S)-2-amino-3-[(2R,3R)-2-(2-hydroxyethyl)-2,3-dihydro-1H-indol-3-yl]propanoic acid (PubChem CID 58171090) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is (2S)-2-amino-3-[(2R,3R)-2-(2-hydroxyethyl)-2,3-dihydro-1H-indol-3-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[(2R,3R)-2-(2-hydroxyethyl)-2,3-dihydro-1H-indol-3-yl]propanoic acid
PubChem CID58171090
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name(2S)-2-amino-3-[(2R,3R)-2-(2-hydroxyethyl)-2,3-dihydro-1H-indol-3-yl]propanoic acid
SMILESN[C@@H](C[C@@H]1c2ccccc2N[C@@H]1CCO)C(=O)O
InChIInChI=1S/C13H18N2O3/c14-10(13(17)18)7-9-8-3-1-2-4-11(8)15-12(9)5-6-16/h1-4,9-10,12,15-16H,5-7,14H2,(H,17,18)/t9-,10+,12-/m1/s1
InChIKeyWSXWDVNTOOSPOL-JFGNBEQYSA-N
XLogP0.75
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[(2R,3R)-2-(2-hydroxyethyl)-2,3-dihydro-1H-indol-3-yl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[(2R,3R)-2-(2-hydroxyethyl)-2,3-dihydro-1H-indol-3-yl]propanoic acid (CID 58171090) is (2S)-2-amino-3-[(2R,3R)-2-(2-hydroxyethyl)-2,3-dihydro-1H-indol-3-yl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[(2R,3R)-2-(2-hydroxyethyl)-2,3-dihydro-1H-indol-3-yl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[(2R,3R)-2-(2-hydroxyethyl)-2,3-dihydro-1H-indol-3-yl]propanoic acid is N[C@@H](C[C@@H]1c2ccccc2N[C@@H]1CCO)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[(2R,3R)-2-(2-hydroxyethyl)-2,3-dihydro-1H-indol-3-yl]propanoic acid?
The InChIKey is WSXWDVNTOOSPOL-JFGNBEQYSA-N. The full InChI is InChI=1S/C13H18N2O3/c14-10(13(17)18)7-9-8-3-1-2-4-11(8)15-12(9)5-6-16/h1-4,9-10,12,15-16H,5-7,14H2,(H,17,18)/t9-,10+,12-/m1/s1.
What are the key properties of (2S)-2-amino-3-[(2R,3R)-2-(2-hydroxyethyl)-2,3-dihydro-1H-indol-3-yl]propanoic acid?
(2S)-2-amino-3-[(2R,3R)-2-(2-hydroxyethyl)-2,3-dihydro-1H-indol-3-yl]propanoic acid has a molecular weight of 250.30 g/mol, XLogP of 0.75, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[(2R,3R)-2-(2-hydroxyethyl)-2,3-dihydro-1H-indol-3-yl]propanoic acid is sourced from PubChem (CID 58171090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).