(2S)-2-amino-3-(1H-indol-3-yl)-N-(thiolan-2-ylmethyl)propanamide

C16H21N3OS — CID 80583421

IUPAC(2S)-2-amino-3-(1H-indol-3-yl)-N-(thiolan-2-ylmethyl)propanamide
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC1CCCS1
InChIInChI=1S/C16H21N3OS/c17-14(16(20)19-10-12-4-3-7-21-12)8-11-9-18-15-6-2-1-5-13(11)15/h1-2,5-6,9,12,14,18H,3-4,7-8,10,17H2,(H,19,20)/t12?,14-/m0/s1
InChIKeyAZTLKKUTNWUNHZ-PYMCNQPYSA-N
MW303.43 g/mol
LogP2.05
Rot. Bonds5

About (2S)-2-amino-3-(1H-indol-3-yl)-N-(thiolan-2-ylmethyl)propanamide

(2S)-2-amino-3-(1H-indol-3-yl)-N-(thiolan-2-ylmethyl)propanamide (PubChem CID 80583421) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is (2S)-2-amino-3-(1H-indol-3-yl)-N-(thiolan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(1H-indol-3-yl)-N-(thiolan-2-ylmethyl)propanamide
PubChem CID80583421
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name(2S)-2-amino-3-(1H-indol-3-yl)-N-(thiolan-2-ylmethyl)propanamide
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC1CCCS1
InChIInChI=1S/C16H21N3OS/c17-14(16(20)19-10-12-4-3-7-21-12)8-11-9-18-15-6-2-1-5-13(11)15/h1-2,5-6,9,12,14,18H,3-4,7-8,10,17H2,(H,19,20)/t12?,14-/m0/s1
InChIKeyAZTLKKUTNWUNHZ-PYMCNQPYSA-N
XLogP2.05
TPSA70.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-(1,4-dithian-2-ylmethyl)-3-(1H-indol-3-yl)propanamide
CID 119957436
2-[[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 164549538
(2S)-2-amino-3-(1H-indol-3-yl)-N-(oxan-2-ylmethyl)propanamide;hydrochloride
CID 119956844
(2S)-2-amino-N-(2-cyclopentylethyl)-3-(1H-indol-3-yl)propanamide
CID 119956583
(2S)-2-amino-N-[(2,2-dimethylcyclopropyl)methyl]-3-(1H-indol-3-yl)propanamide
CID 103827664
(2S)-2-amino-N-[12-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]dodecyl]-3-(1H-indol-3-yl)propanamide
CID 138706600
(2S)-2-amino-N-(2-cyclopentyloxyethyl)-3-(1H-indol-3-yl)propanamide
CID 119956783
(2S)-2-amino-N-(2-cyclopentyloxyethyl)-3-(1H-indol-3-yl)propanamide;hydrochloride
CID 119956782
2-amino-N-carbamoyl-3-(1H-indol-3-yl)propanamide
CID 114350832
(2S)-2-amino-3-(1H-indol-3-yl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)propanamide
CID 119956280
(2S)-2-amino-3-(1H-indol-3-yl)-N-(2-methylsulfonylethyl)propanamide
CID 61178850
(2R)-2-amino-N-(3-hydroxybutyl)-3-(1H-indol-3-yl)propanamide
CID 104910912

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)-N-(thiolan-2-ylmethyl)propanamide?
The IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)-N-(thiolan-2-ylmethyl)propanamide (CID 80583421) is (2S)-2-amino-3-(1H-indol-3-yl)-N-(thiolan-2-ylmethyl)propanamide.
What is the SMILES notation for (2S)-2-amino-3-(1H-indol-3-yl)-N-(thiolan-2-ylmethyl)propanamide?
The canonical SMILES for (2S)-2-amino-3-(1H-indol-3-yl)-N-(thiolan-2-ylmethyl)propanamide is N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC1CCCS1.
What is the InChIKey of (2S)-2-amino-3-(1H-indol-3-yl)-N-(thiolan-2-ylmethyl)propanamide?
The InChIKey is AZTLKKUTNWUNHZ-PYMCNQPYSA-N. The full InChI is InChI=1S/C16H21N3OS/c17-14(16(20)19-10-12-4-3-7-21-12)8-11-9-18-15-6-2-1-5-13(11)15/h1-2,5-6,9,12,14,18H,3-4,7-8,10,17H2,(H,19,20)/t12?,14-/m0/s1.
What are the key properties of (2S)-2-amino-3-(1H-indol-3-yl)-N-(thiolan-2-ylmethyl)propanamide?
(2S)-2-amino-3-(1H-indol-3-yl)-N-(thiolan-2-ylmethyl)propanamide has a molecular weight of 303.43 g/mol, XLogP of 2.05, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1H-indol-3-yl)-N-(thiolan-2-ylmethyl)propanamide is sourced from PubChem (CID 80583421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).