2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfinylbutanoic acid

C16H21N3O4S — CID 91746296

IUPAC2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfinylbutanoic acid
SMILESCS(=O)CCC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C16H21N3O4S/c1-24(23)7-6-14(16(21)22)19-15(20)12(17)8-10-9-18-13-5-3-2-4-11(10)13/h2-5,9,12,14,18H,6-8,17H2,1H3,(H,19,20)(H,21,22)
InChIKeyCNWURINLQCAJHT-UHFFFAOYSA-N
MW351.43 g/mol
LogP0.38
Rot. Bonds8

About 2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfinylbutanoic acid

2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfinylbutanoic acid (PubChem CID 91746296) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is 2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfinylbutanoic acid.

Molecular Properties

Compound Name2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfinylbutanoic acid
PubChem CID91746296
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Name2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfinylbutanoic acid
SMILESCS(=O)CCC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C16H21N3O4S/c1-24(23)7-6-14(16(21)22)19-15(20)12(17)8-10-9-18-13-5-3-2-4-11(10)13/h2-5,9,12,14,18H,6-8,17H2,1H3,(H,19,20)(H,21,22)
InChIKeyCNWURINLQCAJHT-UHFFFAOYSA-N
XLogP0.38
TPSA125.28 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 50.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-trimethylsilylbutanoic acid
CID 131801123
(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175717213
2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 18231659
(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 46851993
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 145458418
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 25234265
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 175774262
(2S)-2-amino-3-(1H-indol-3-yl)-N-(3-methylsulfinylpropyl)propanamide
CID 103827627
5-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 19949027
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid
CID 19946130
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 25167895
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 175840689

Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfinylbutanoic acid?
The IUPAC name of 2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfinylbutanoic acid (CID 91746296) is 2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfinylbutanoic acid.
What is the SMILES notation for 2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfinylbutanoic acid?
The canonical SMILES for 2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfinylbutanoic acid is CS(=O)CCC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfinylbutanoic acid?
The InChIKey is CNWURINLQCAJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-24(23)7-6-14(16(21)22)19-15(20)12(17)8-10-9-18-13-5-3-2-4-11(10)13/h2-5,9,12,14,18H,6-8,17H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfinylbutanoic acid?
2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfinylbutanoic acid has a molecular weight of 351.43 g/mol, XLogP of 0.38, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfinylbutanoic acid is sourced from PubChem (CID 91746296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).