(2S)-2-amino-3-[(3R)-2,3-dihydroxy-1,2-dihydroindol-3-yl]propanoic acid

C11H14N2O4 — CID 67062778

IUPAC(2S)-2-amino-3-[(3R)-2,3-dihydroxy-1,2-dihydroindol-3-yl]propanoic acid
SMILESN[C@@H](C[C@@]1(O)c2ccccc2NC1O)C(=O)O
InChIInChI=1S/C11H14N2O4/c12-7(9(14)15)5-11(17)6-3-1-2-4-8(6)13-10(11)16/h1-4,7,10,13,16-17H,5,12H2,(H,14,15)/t7-,10?,11+/m0/s1
InChIKeyZHFFBMWFIAAUSB-SHGBLELPSA-N
MW238.24 g/mol
LogP-0.58
Rot. Bonds3

About (2S)-2-amino-3-[(3R)-2,3-dihydroxy-1,2-dihydroindol-3-yl]propanoic acid

(2S)-2-amino-3-[(3R)-2,3-dihydroxy-1,2-dihydroindol-3-yl]propanoic acid (PubChem CID 67062778) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is (2S)-2-amino-3-[(3R)-2,3-dihydroxy-1,2-dihydroindol-3-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[(3R)-2,3-dihydroxy-1,2-dihydroindol-3-yl]propanoic acid
PubChem CID67062778
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name(2S)-2-amino-3-[(3R)-2,3-dihydroxy-1,2-dihydroindol-3-yl]propanoic acid
SMILESN[C@@H](C[C@@]1(O)c2ccccc2NC1O)C(=O)O
InChIInChI=1S/C11H14N2O4/c12-7(9(14)15)5-11(17)6-3-1-2-4-8(6)13-10(11)16/h1-4,7,10,13,16-17H,5,12H2,(H,14,15)/t7-,10?,11+/m0/s1
InChIKeyZHFFBMWFIAAUSB-SHGBLELPSA-N
XLogP-0.58
TPSA115.81 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 5-0.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[(3R)-2,3-dihydroxy-1,2-dihydroindol-3-yl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[(3R)-2,3-dihydroxy-1,2-dihydroindol-3-yl]propanoic acid (CID 67062778) is (2S)-2-amino-3-[(3R)-2,3-dihydroxy-1,2-dihydroindol-3-yl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[(3R)-2,3-dihydroxy-1,2-dihydroindol-3-yl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[(3R)-2,3-dihydroxy-1,2-dihydroindol-3-yl]propanoic acid is N[C@@H](C[C@@]1(O)c2ccccc2NC1O)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[(3R)-2,3-dihydroxy-1,2-dihydroindol-3-yl]propanoic acid?
The InChIKey is ZHFFBMWFIAAUSB-SHGBLELPSA-N. The full InChI is InChI=1S/C11H14N2O4/c12-7(9(14)15)5-11(17)6-3-1-2-4-8(6)13-10(11)16/h1-4,7,10,13,16-17H,5,12H2,(H,14,15)/t7-,10?,11+/m0/s1.
What are the key properties of (2S)-2-amino-3-[(3R)-2,3-dihydroxy-1,2-dihydroindol-3-yl]propanoic acid?
(2S)-2-amino-3-[(3R)-2,3-dihydroxy-1,2-dihydroindol-3-yl]propanoic acid has a molecular weight of 238.24 g/mol, XLogP of -0.58, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[(3R)-2,3-dihydroxy-1,2-dihydroindol-3-yl]propanoic acid is sourced from PubChem (CID 67062778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).