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

C16H23N3OS — CID 104867085

IUPAC(2S)-2-amino-3-(1H-indol-3-yl)-N-(1-methylsulfanylbutan-2-yl)propanamide
SMILESCCC(CSC)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12
InChIInChI=1S/C16H23N3OS/c1-3-12(10-21-2)19-16(20)14(17)8-11-9-18-15-7-5-4-6-13(11)15/h4-7,9,12,14,18H,3,8,10,17H2,1-2H3,(H,19,20)/t12?,14-/m0/s1
InChIKeyJFMMADRTVOWUHF-PYMCNQPYSA-N
MW305.45 g/mol
LogP2.30
Rot. Bonds7

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

(2S)-2-amino-3-(1H-indol-3-yl)-N-(1-methylsulfanylbutan-2-yl)propanamide (PubChem CID 104867085) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is (2S)-2-amino-3-(1H-indol-3-yl)-N-(1-methylsulfanylbutan-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(1H-indol-3-yl)-N-(1-methylsulfanylbutan-2-yl)propanamide
PubChem CID104867085
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC Name(2S)-2-amino-3-(1H-indol-3-yl)-N-(1-methylsulfanylbutan-2-yl)propanamide
SMILESCCC(CSC)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12
InChIInChI=1S/C16H23N3OS/c1-3-12(10-21-2)19-16(20)14(17)8-11-9-18-15-7-5-4-6-13(11)15/h4-7,9,12,14,18H,3,8,10,17H2,1-2H3,(H,19,20)/t12?,14-/m0/s1
InChIKeyJFMMADRTVOWUHF-PYMCNQPYSA-N
XLogP2.30
TPSA70.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-hex-5-yn-3-yl-3-(1H-indol-3-yl)propanamide
CID 104864189
(2S)-2-amino-3-(1H-indol-3-yl)-N-(3-methylbutan-2-yl)propanamide
CID 61148502
2-[[(2S)-2-aminobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 79023880
2-[[(2S)-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 67308701
(2S)-2-amino-N-(3,3-dimethylbutan-2-yl)-3-(1H-indol-3-yl)propanamide
CID 103827503
2-amino-N-(4-hydroxybutan-2-yl)-3-(1H-indol-3-yl)propanamide
CID 114350867
benzyl 2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoate
CID 174582730
(2S)-2-amino-N-[1-(ethylamino)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide;hydrochloride
CID 119956120
(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 145458333
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid
CID 19949065
(2S)-2-amino-N-[12-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]dodecyl]-3-(1H-indol-3-yl)propanamide
CID 138706600
2-amino-N-(2-hydroxybutyl)-3-(1H-indol-3-yl)propanamide
CID 114350915

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)-N-(1-methylsulfanylbutan-2-yl)propanamide?
The IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)-N-(1-methylsulfanylbutan-2-yl)propanamide (CID 104867085) is (2S)-2-amino-3-(1H-indol-3-yl)-N-(1-methylsulfanylbutan-2-yl)propanamide.
What is the SMILES notation for (2S)-2-amino-3-(1H-indol-3-yl)-N-(1-methylsulfanylbutan-2-yl)propanamide?
The canonical SMILES for (2S)-2-amino-3-(1H-indol-3-yl)-N-(1-methylsulfanylbutan-2-yl)propanamide is CCC(CSC)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12.
What is the InChIKey of (2S)-2-amino-3-(1H-indol-3-yl)-N-(1-methylsulfanylbutan-2-yl)propanamide?
The InChIKey is JFMMADRTVOWUHF-PYMCNQPYSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-3-12(10-21-2)19-16(20)14(17)8-11-9-18-15-7-5-4-6-13(11)15/h4-7,9,12,14,18H,3,8,10,17H2,1-2H3,(H,19,20)/t12?,14-/m0/s1.
What are the key properties of (2S)-2-amino-3-(1H-indol-3-yl)-N-(1-methylsulfanylbutan-2-yl)propanamide?
(2S)-2-amino-3-(1H-indol-3-yl)-N-(1-methylsulfanylbutan-2-yl)propanamide has a molecular weight of 305.45 g/mol, XLogP of 2.30, 7 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-(1-methylsulfanylbutan-2-yl)propanamide is sourced from PubChem (CID 104867085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).