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

C33H36N6O6 — CID 69165618

IUPAC(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/3C11H12N2O2/c3*12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h3*1-4,6,9,13H,5,12H2,(H,14,15)/t3*9-/m000/s1
InChIKeyFOOPHOUNKOIKHP-RXLRVJNZSA-N
MW612.69 g/mol
LogP3.37
Rot. Bonds9

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

(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid (PubChem CID 69165618) has the molecular formula C33H36N6O6 and a molecular weight of 612.69 g/mol. Its IUPAC name is (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
PubChem CID69165618
Molecular FormulaC33H36N6O6
Molecular Weight612.69 g/mol
Exact Mass612.27
IUPAC Name(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/3C11H12N2O2/c3*12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h3*1-4,6,9,13H,5,12H2,(H,14,15)/t3*9-/m000/s1
InChIKeyFOOPHOUNKOIKHP-RXLRVJNZSA-N
XLogP3.37
TPSA237.33 Ų
H-Bond Donors9
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.69
LogP ≤ 53.37
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid (CID 69165618) is (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid is N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is FOOPHOUNKOIKHP-RXLRVJNZSA-N. The full InChI is InChI=1S/3C11H12N2O2/c3*12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h3*1-4,6,9,13H,5,12H2,(H,14,15)/t3*9-/m000/s1.
What are the key properties of (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 612.69 g/mol, XLogP of 3.37, 9 rotatable bonds, 9 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 69165618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).