(2S)-2-amino-N-(1,4-dithian-2-ylmethyl)-3-(1H-indol-3-yl)propanamide

C16H21N3OS2 — CID 119957436

IUPAC(2S)-2-amino-N-(1,4-dithian-2-ylmethyl)-3-(1H-indol-3-yl)propanamide
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC1CSCCS1
InChIInChI=1S/C16H21N3OS2/c17-14(16(20)19-9-12-10-21-5-6-22-12)7-11-8-18-15-4-2-1-3-13(11)15/h1-4,8,12,14,18H,5-7,9-10,17H2,(H,19,20)/t12?,14-/m0/s1
InChIKeyNVNCXBDLOCXINC-PYMCNQPYSA-N
MW335.50 g/mol
LogP2.00
Rot. Bonds5

About (2S)-2-amino-N-(1,4-dithian-2-ylmethyl)-3-(1H-indol-3-yl)propanamide

(2S)-2-amino-N-(1,4-dithian-2-ylmethyl)-3-(1H-indol-3-yl)propanamide (PubChem CID 119957436) has the molecular formula C16H21N3OS2 and a molecular weight of 335.50 g/mol. Its IUPAC name is (2S)-2-amino-N-(1,4-dithian-2-ylmethyl)-3-(1H-indol-3-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(1,4-dithian-2-ylmethyl)-3-(1H-indol-3-yl)propanamide
PubChem CID119957436
Molecular FormulaC16H21N3OS2
Molecular Weight335.50 g/mol
Exact Mass335.11
IUPAC Name(2S)-2-amino-N-(1,4-dithian-2-ylmethyl)-3-(1H-indol-3-yl)propanamide
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC1CSCCS1
InChIInChI=1S/C16H21N3OS2/c17-14(16(20)19-9-12-10-21-5-6-22-12)7-11-8-18-15-4-2-1-3-13(11)15/h1-4,8,12,14,18H,5-7,9-10,17H2,(H,19,20)/t12?,14-/m0/s1
InChIKeyNVNCXBDLOCXINC-PYMCNQPYSA-N
XLogP2.00
TPSA70.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.50
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-3-(1H-indol-3-yl)-N-(thiolan-2-ylmethyl)propanamide
CID 80583421
(2S)-2-amino-N-(1,4-dithian-2-ylmethyl)-3-phenylpropanamide
CID 103797022
(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-cyclopentylethyl)-3-(1H-indol-3-yl)propanamide
CID 119956583
2-amino-N-carbamoyl-3-(1H-indol-3-yl)propanamide
CID 114350832
(2R)-2-amino-3-(1H-indol-3-yl)-N-(2-methylprop-2-enyl)propanamide
CID 104940105
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-(2-oxo-2-pyrrolidin-1-ylethyl)propanamide
CID 119956280
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 19944990
(2S)-2-amino-3-(1H-indol-3-yl)-N-(2-methylsulfonylethyl)propanamide
CID 61178850
methyl 2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetate;hydrochloride
CID 91978993

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(1,4-dithian-2-ylmethyl)-3-(1H-indol-3-yl)propanamide?
The IUPAC name of (2S)-2-amino-N-(1,4-dithian-2-ylmethyl)-3-(1H-indol-3-yl)propanamide (CID 119957436) is (2S)-2-amino-N-(1,4-dithian-2-ylmethyl)-3-(1H-indol-3-yl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-(1,4-dithian-2-ylmethyl)-3-(1H-indol-3-yl)propanamide?
The canonical SMILES for (2S)-2-amino-N-(1,4-dithian-2-ylmethyl)-3-(1H-indol-3-yl)propanamide is N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC1CSCCS1.
What is the InChIKey of (2S)-2-amino-N-(1,4-dithian-2-ylmethyl)-3-(1H-indol-3-yl)propanamide?
The InChIKey is NVNCXBDLOCXINC-PYMCNQPYSA-N. The full InChI is InChI=1S/C16H21N3OS2/c17-14(16(20)19-9-12-10-21-5-6-22-12)7-11-8-18-15-4-2-1-3-13(11)15/h1-4,8,12,14,18H,5-7,9-10,17H2,(H,19,20)/t12?,14-/m0/s1.
What are the key properties of (2S)-2-amino-N-(1,4-dithian-2-ylmethyl)-3-(1H-indol-3-yl)propanamide?
(2S)-2-amino-N-(1,4-dithian-2-ylmethyl)-3-(1H-indol-3-yl)propanamide has a molecular weight of 335.50 g/mol, XLogP of 2.00, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(1,4-dithian-2-ylmethyl)-3-(1H-indol-3-yl)propanamide is sourced from PubChem (CID 119957436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).