(2S)-2-amino-3-(1H-indol-3-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanamide

C15H18N6OS — CID 91771051

IUPAC(2S)-2-amino-3-(1H-indol-3-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanamide
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCSc1cn[nH]n1
InChIInChI=1S/C15H18N6OS/c16-12(7-10-8-18-13-4-2-1-3-11(10)13)15(22)17-5-6-23-14-9-19-21-20-14/h1-4,8-9,12,18H,5-7,16H2,(H,17,22)(H,19,20,21)/t12-/m0/s1
InChIKeyLIJNMHWKPIZUKH-LBPRGKRZSA-N
MW330.42 g/mol
LogP1.06
Rot. Bonds7

About (2S)-2-amino-3-(1H-indol-3-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanamide

(2S)-2-amino-3-(1H-indol-3-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanamide (PubChem CID 91771051) has the molecular formula C15H18N6OS and a molecular weight of 330.42 g/mol. Its IUPAC name is (2S)-2-amino-3-(1H-indol-3-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(1H-indol-3-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanamide
PubChem CID91771051
Molecular FormulaC15H18N6OS
Molecular Weight330.42 g/mol
Exact Mass330.13
IUPAC Name(2S)-2-amino-3-(1H-indol-3-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanamide
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCSc1cn[nH]n1
InChIInChI=1S/C15H18N6OS/c16-12(7-10-8-18-13-4-2-1-3-11(10)13)15(22)17-5-6-23-14-9-19-21-20-14/h1-4,8-9,12,18H,5-7,16H2,(H,17,22)(H,19,20,21)/t12-/m0/s1
InChIKeyLIJNMHWKPIZUKH-LBPRGKRZSA-N
XLogP1.06
TPSA112.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 51.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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
(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
2-amino-N-(5-hydroxypentyl)-3-(1H-indol-3-yl)propanamide
CID 107317776
(2R)-2-amino-3-(1H-indol-3-yl)-N-(2-methoxyethyl)propanamide
CID 83324335
5-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]pentylcarbamic acid
CID 91013760
(2S)-2-amino-N-(4-hydroxypentyl)-3-(1H-indol-3-yl)propanamide
CID 106134610
(2S)-2-amino-3-(1H-indol-3-yl)-N-[2-(2-methylphenyl)ethyl]propanamide
CID 119956073
2-amino-N-(4-hydroxypentyl)-3-(1H-indol-3-yl)propanamide
CID 106134655
(2S)-2-amino-3-(1H-indol-3-yl)-N-(2-methylsulfonylethyl)propanamide
CID 61178850
(2S)-2-amino-3-(1H-indol-3-yl)-N-(2-pyridin-3-ylethyl)propanamide
CID 22689997

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanamide?
The IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanamide (CID 91771051) is (2S)-2-amino-3-(1H-indol-3-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanamide.
What is the SMILES notation for (2S)-2-amino-3-(1H-indol-3-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanamide?
The canonical SMILES for (2S)-2-amino-3-(1H-indol-3-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanamide is N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCSc1cn[nH]n1.
What is the InChIKey of (2S)-2-amino-3-(1H-indol-3-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanamide?
The InChIKey is LIJNMHWKPIZUKH-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H18N6OS/c16-12(7-10-8-18-13-4-2-1-3-11(10)13)15(22)17-5-6-23-14-9-19-21-20-14/h1-4,8-9,12,18H,5-7,16H2,(H,17,22)(H,19,20,21)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-3-(1H-indol-3-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanamide?
(2S)-2-amino-3-(1H-indol-3-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanamide has a molecular weight of 330.42 g/mol, XLogP of 1.06, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1H-indol-3-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanamide is sourced from PubChem (CID 91771051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).