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

C14H16N2O3S — CID 22799800

IUPAC(2S)-3-(1H-indol-3-yl)-2-(2-sulfanylpropanoylamino)propanoic acid
SMILESCC(S)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C14H16N2O3S/c1-8(20)13(17)16-12(14(18)19)6-9-7-15-11-5-3-2-4-10(9)11/h2-5,7-8,12,15,20H,6H2,1H3,(H,16,17)(H,18,19)/t8?,12-/m0/s1
InChIKeyUUHKAZAEDAOOHJ-MYIOLCAUSA-N
MW292.36 g/mol
LogP1.60
Rot. Bonds5

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

(2S)-3-(1H-indol-3-yl)-2-(2-sulfanylpropanoylamino)propanoic acid (PubChem CID 22799800) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is (2S)-3-(1H-indol-3-yl)-2-(2-sulfanylpropanoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-indol-3-yl)-2-(2-sulfanylpropanoylamino)propanoic acid
PubChem CID22799800
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name(2S)-3-(1H-indol-3-yl)-2-(2-sulfanylpropanoylamino)propanoic acid
SMILESCC(S)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C14H16N2O3S/c1-8(20)13(17)16-12(14(18)19)6-9-7-15-11-5-3-2-4-10(9)11/h2-5,7-8,12,15,20H,6H2,1H3,(H,16,17)(H,18,19)/t8?,12-/m0/s1
InChIKeyUUHKAZAEDAOOHJ-MYIOLCAUSA-N
XLogP1.60
TPSA82.19 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-indol-3-yl)-2-(2-sulfanylpropanoylamino)propanoic acid?
The IUPAC name of (2S)-3-(1H-indol-3-yl)-2-(2-sulfanylpropanoylamino)propanoic acid (CID 22799800) is (2S)-3-(1H-indol-3-yl)-2-(2-sulfanylpropanoylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(1H-indol-3-yl)-2-(2-sulfanylpropanoylamino)propanoic acid?
The canonical SMILES for (2S)-3-(1H-indol-3-yl)-2-(2-sulfanylpropanoylamino)propanoic acid is CC(S)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-3-(1H-indol-3-yl)-2-(2-sulfanylpropanoylamino)propanoic acid?
The InChIKey is UUHKAZAEDAOOHJ-MYIOLCAUSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-8(20)13(17)16-12(14(18)19)6-9-7-15-11-5-3-2-4-10(9)11/h2-5,7-8,12,15,20H,6H2,1H3,(H,16,17)(H,18,19)/t8?,12-/m0/s1.
What are the key properties of (2S)-3-(1H-indol-3-yl)-2-(2-sulfanylpropanoylamino)propanoic acid?
(2S)-3-(1H-indol-3-yl)-2-(2-sulfanylpropanoylamino)propanoic acid has a molecular weight of 292.36 g/mol, XLogP of 1.60, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-indol-3-yl)-2-(2-sulfanylpropanoylamino)propanoic acid is sourced from PubChem (CID 22799800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).