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

C14H19N3O3S — CID 61178850

IUPAC(2S)-2-amino-3-(1H-indol-3-yl)-N-(2-methylsulfonylethyl)propanamide
SMILESCS(=O)(=O)CCNC(=O)[C@@H](N)Cc1c[nH]c2ccccc12
InChIInChI=1S/C14H19N3O3S/c1-21(19,20)7-6-16-14(18)12(15)8-10-9-17-13-5-3-2-4-11(10)13/h2-5,9,12,17H,6-8,15H2,1H3,(H,16,18)/t12-/m0/s1
InChIKeyRHWDUOYSPMOABC-LBPRGKRZSA-N
MW309.39 g/mol
LogP0.20
Rot. Bonds6

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

(2S)-2-amino-3-(1H-indol-3-yl)-N-(2-methylsulfonylethyl)propanamide (PubChem CID 61178850) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is (2S)-2-amino-3-(1H-indol-3-yl)-N-(2-methylsulfonylethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(1H-indol-3-yl)-N-(2-methylsulfonylethyl)propanamide
PubChem CID61178850
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name(2S)-2-amino-3-(1H-indol-3-yl)-N-(2-methylsulfonylethyl)propanamide
SMILESCS(=O)(=O)CCNC(=O)[C@@H](N)Cc1c[nH]c2ccccc12
InChIInChI=1S/C14H19N3O3S/c1-21(19,20)7-6-16-14(18)12(15)8-10-9-17-13-5-3-2-4-11(10)13/h2-5,9,12,17H,6-8,15H2,1H3,(H,16,18)/t12-/m0/s1
InChIKeyRHWDUOYSPMOABC-LBPRGKRZSA-N
XLogP0.20
TPSA105.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(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-3-(1H-indol-3-yl)propanoic acid;methanesulfonic acid
CID 121440286
2-amino-N-(4-hydroxypentyl)-3-(1H-indol-3-yl)propanamide
CID 106134655
(2S)-2-amino-N-(4-hydroxypentyl)-3-(1H-indol-3-yl)propanamide
CID 106134610
(2R)-2-amino-N-(3-hydroxybutyl)-3-(1H-indol-3-yl)propanamide
CID 104910912
2-amino-N-butyl-3-(1H-indol-3-yl)propanamide;hydrochloride
CID 75973820
(2S)-2-amino-N-(3-amino-3-oxopropyl)-3-(1H-indol-3-yl)propanamide;hydrochloride
CID 119956375
(2R)-2-amino-3-(1H-indol-3-yl)-N-(2-methoxyethyl)propanamide
CID 83324335
2-amino-N-(5-hydroxypentyl)-3-(1H-indol-3-yl)propanamide
CID 107317776
5-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]pentylcarbamic acid
CID 91013760
(2S)-2-amino-3-(1H-indol-3-yl)-N-[2-(2-methylphenyl)ethyl]propanamide
CID 119956073
(2S)-2-amino-3-(1H-indol-3-yl)-N-(3-methylsulfinylpropyl)propanamide
CID 103827627

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)-N-(2-methylsulfonylethyl)propanamide?
The IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)-N-(2-methylsulfonylethyl)propanamide (CID 61178850) is (2S)-2-amino-3-(1H-indol-3-yl)-N-(2-methylsulfonylethyl)propanamide.
What is the SMILES notation for (2S)-2-amino-3-(1H-indol-3-yl)-N-(2-methylsulfonylethyl)propanamide?
The canonical SMILES for (2S)-2-amino-3-(1H-indol-3-yl)-N-(2-methylsulfonylethyl)propanamide is CS(=O)(=O)CCNC(=O)[C@@H](N)Cc1c[nH]c2ccccc12.
What is the InChIKey of (2S)-2-amino-3-(1H-indol-3-yl)-N-(2-methylsulfonylethyl)propanamide?
The InChIKey is RHWDUOYSPMOABC-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-21(19,20)7-6-16-14(18)12(15)8-10-9-17-13-5-3-2-4-11(10)13/h2-5,9,12,17H,6-8,15H2,1H3,(H,16,18)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-3-(1H-indol-3-yl)-N-(2-methylsulfonylethyl)propanamide?
(2S)-2-amino-3-(1H-indol-3-yl)-N-(2-methylsulfonylethyl)propanamide has a molecular weight of 309.39 g/mol, XLogP of 0.20, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1H-indol-3-yl)-N-(2-methylsulfonylethyl)propanamide is sourced from PubChem (CID 61178850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).