(2S)-2-(ethylamino)-3-(1H-indol-3-yl)propanethioic S-acid

C13H16N2OS — CID 175924820

IUPAC(2S)-2-(ethylamino)-3-(1H-indol-3-yl)propanethioic S-acid
SMILESCCN[C@@H](Cc1c[nH]c2ccccc12)C(=O)S
InChIInChI=1S/C13H16N2OS/c1-2-14-12(13(16)17)7-9-8-15-11-6-4-3-5-10(9)11/h3-6,8,12,14-15H,2,7H2,1H3,(H,16,17)/t12-/m0/s1
InChIKeyBHDOYESUEKRGQF-LBPRGKRZSA-N
MW248.35 g/mol
LogP2.14
Rot. Bonds5

About (2S)-2-(ethylamino)-3-(1H-indol-3-yl)propanethioic S-acid

(2S)-2-(ethylamino)-3-(1H-indol-3-yl)propanethioic S-acid (PubChem CID 175924820) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is (2S)-2-(ethylamino)-3-(1H-indol-3-yl)propanethioic S-acid.

Molecular Properties

Compound Name(2S)-2-(ethylamino)-3-(1H-indol-3-yl)propanethioic S-acid
PubChem CID175924820
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name(2S)-2-(ethylamino)-3-(1H-indol-3-yl)propanethioic S-acid
SMILESCCN[C@@H](Cc1c[nH]c2ccccc12)C(=O)S
InChIInChI=1S/C13H16N2OS/c1-2-14-12(13(16)17)7-9-8-15-11-6-4-3-5-10(9)11/h3-6,8,12,14-15H,2,7H2,1H3,(H,16,17)/t12-/m0/s1
InChIKeyBHDOYESUEKRGQF-LBPRGKRZSA-N
XLogP2.14
TPSA44.89 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
(2S)-3-(1H-indol-3-yl)-2-(2-oxopropylamino)propanoic acid
CID 175532866
CID 176716315
CID 176716315
1-(1H-indol-3-yl)-4-methyl-2-(1-sulfanylethylamino)pentan-3-one
CID 130440952
2-(2-ethylbutylamino)-3-(1H-indol-3-yl)propanamide
CID 175938556
methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate
CID 10988127
ethane;3-(1H-indol-3-yl)-N-methyl-2-(methylamino)propanamide
CID 144733138
2-(ethylsulfamoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 114805226
(2S)-2-(hydroxyamino)-3-(1H-indol-3-yl)propanoate
CID 45266744
(2S)-2-(benzylamino)-3-(1H-indol-3-yl)propanoic acid
CID 11483261
N-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]formamide
CID 123425108
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(ethylamino)-3-(1H-indol-3-yl)propanethioic S-acid?
The IUPAC name of (2S)-2-(ethylamino)-3-(1H-indol-3-yl)propanethioic S-acid (CID 175924820) is (2S)-2-(ethylamino)-3-(1H-indol-3-yl)propanethioic S-acid.
What is the SMILES notation for (2S)-2-(ethylamino)-3-(1H-indol-3-yl)propanethioic S-acid?
The canonical SMILES for (2S)-2-(ethylamino)-3-(1H-indol-3-yl)propanethioic S-acid is CCN[C@@H](Cc1c[nH]c2ccccc12)C(=O)S.
What is the InChIKey of (2S)-2-(ethylamino)-3-(1H-indol-3-yl)propanethioic S-acid?
The InChIKey is BHDOYESUEKRGQF-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-2-14-12(13(16)17)7-9-8-15-11-6-4-3-5-10(9)11/h3-6,8,12,14-15H,2,7H2,1H3,(H,16,17)/t12-/m0/s1.
What are the key properties of (2S)-2-(ethylamino)-3-(1H-indol-3-yl)propanethioic S-acid?
(2S)-2-(ethylamino)-3-(1H-indol-3-yl)propanethioic S-acid has a molecular weight of 248.35 g/mol, XLogP of 2.14, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(ethylamino)-3-(1H-indol-3-yl)propanethioic S-acid is sourced from PubChem (CID 175924820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).