(2S)-2-amino-4-methylsulfanyl-N-(1-propylindol-5-yl)butanamide;dihydrochloride

C16H25Cl2N3OS — CID 119865579

IUPAC(2S)-2-amino-4-methylsulfanyl-N-(1-propylindol-5-yl)butanamide;dihydrochloride
SMILESCCCn1ccc2cc(NC(=O)[C@@H](N)CCSC)ccc21.Cl.Cl
InChIInChI=1S/C16H23N3OS.2ClH/c1-3-8-19-9-6-12-11-13(4-5-15(12)19)18-16(20)14(17)7-10-21-2;;/h4-6,9,11,14H,3,7-8,10,17H2,1-2H3,(H,18,20);2*1H/t14-;;/m0../s1
InChIKeyZJUJHNSDTKZGSE-UTLKBRERSA-N
MW378.37 g/mol
LogP3.91
Rot. Bonds7

About (2S)-2-amino-4-methylsulfanyl-N-(1-propylindol-5-yl)butanamide;dihydrochloride

(2S)-2-amino-4-methylsulfanyl-N-(1-propylindol-5-yl)butanamide;dihydrochloride (PubChem CID 119865579) has the molecular formula C16H25Cl2N3OS and a molecular weight of 378.37 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanyl-N-(1-propylindol-5-yl)butanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanyl-N-(1-propylindol-5-yl)butanamide;dihydrochloride
PubChem CID119865579
Molecular FormulaC16H25Cl2N3OS
Molecular Weight378.37 g/mol
Exact Mass377.11
IUPAC Name(2S)-2-amino-4-methylsulfanyl-N-(1-propylindol-5-yl)butanamide;dihydrochloride
SMILESCCCn1ccc2cc(NC(=O)[C@@H](N)CCSC)ccc21.Cl.Cl
InChIInChI=1S/C16H23N3OS.2ClH/c1-3-8-19-9-6-12-11-13(4-5-15(12)19)18-16(20)14(17)7-10-21-2;;/h4-6,9,11,14H,3,7-8,10,17H2,1-2H3,(H,18,20);2*1H/t14-;;/m0../s1
InChIKeyZJUJHNSDTKZGSE-UTLKBRERSA-N
XLogP3.91
TPSA60.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.37
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-(1-propylindol-6-yl)pentanamide;hydrochloride
CID 119331199
2-methylsulfanyl-N-(1-propylindol-5-yl)acetamide
CID 49498410
(2S)-2-amino-N-[1-[2-(methylamino)-2-oxoethyl]indol-6-yl]-4-methylsulfanylbutanamide
CID 119312283
2-amino-4-methylsulfanyl-N-naphthalen-2-ylbutanamide;hydrochloride
CID 18408186
N-(1-ethylindol-5-yl)-4-methylsulfanyl-2-(propanoylamino)butanamide
CID 51101765
2-amino-4-methylsulfonyl-N-(1-propylindol-6-yl)butanamide
CID 119957554
(2S)-2-amino-N-(6-bromonaphthalen-2-yl)-4-methylsulfanylbutanamide
CID 81259945
4-amino-N-(1-propylindol-5-yl)butanamide;dihydrochloride
CID 119865627
(2S)-N-(3-acetylphenyl)-2-amino-4-methylsulfanylbutanamide;hydrochloride
CID 119262966
2-(4-hydroxyphenyl)-2-methoxy-N-(1-propylindol-5-yl)acetamide
CID 102561530
(2S)-2-amino-N-(2-methyl-1,3-dioxoisoindol-5-yl)-4-methylsulfanylbutanamide
CID 61148066
(2S)-2-amino-4-methylsulfanyl-N-[4-(propanoylamino)phenyl]butanamide
CID 61179133

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-(1-propylindol-5-yl)butanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-(1-propylindol-5-yl)butanamide;dihydrochloride (CID 119865579) is (2S)-2-amino-4-methylsulfanyl-N-(1-propylindol-5-yl)butanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanyl-N-(1-propylindol-5-yl)butanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-4-methylsulfanyl-N-(1-propylindol-5-yl)butanamide;dihydrochloride is CCCn1ccc2cc(NC(=O)[C@@H](N)CCSC)ccc21.Cl.Cl.
What is the InChIKey of (2S)-2-amino-4-methylsulfanyl-N-(1-propylindol-5-yl)butanamide;dihydrochloride?
The InChIKey is ZJUJHNSDTKZGSE-UTLKBRERSA-N. The full InChI is InChI=1S/C16H23N3OS.2ClH/c1-3-8-19-9-6-12-11-13(4-5-15(12)19)18-16(20)14(17)7-10-21-2;;/h4-6,9,11,14H,3,7-8,10,17H2,1-2H3,(H,18,20);2*1H/t14-;;/m0../s1.
What are the key properties of (2S)-2-amino-4-methylsulfanyl-N-(1-propylindol-5-yl)butanamide;dihydrochloride?
(2S)-2-amino-4-methylsulfanyl-N-(1-propylindol-5-yl)butanamide;dihydrochloride has a molecular weight of 378.37 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfanyl-N-(1-propylindol-5-yl)butanamide;dihydrochloride is sourced from PubChem (CID 119865579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).