2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid

C23H36N4O6S — CID 19997880

IUPAC2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
SMILESCSCCC(N)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C)C(=O)O
InChIInChI=1S/C23H36N4O6S/c1-13(2)11-18(26-20(29)17(24)9-10-34-4)22(31)27-19(21(30)25-14(3)23(32)33)12-15-5-7-16(28)8-6-15/h5-8,13-14,17-19,28H,9-12,24H2,1-4H3,(H,25,30)(H,26,29)(H,27,31)(H,32,33)
InChIKeyKUPOJNCCKXQJAF-UHFFFAOYSA-N
MW496.63 g/mol
LogP0.62
Rot. Bonds14

About 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid

2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid (PubChem CID 19997880) has the molecular formula C23H36N4O6S and a molecular weight of 496.63 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
PubChem CID19997880
Molecular FormulaC23H36N4O6S
Molecular Weight496.63 g/mol
Exact Mass496.24
IUPAC Name2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
SMILESCSCCC(N)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C)C(=O)O
InChIInChI=1S/C23H36N4O6S/c1-13(2)11-18(26-20(29)17(24)9-10-34-4)22(31)27-19(21(30)25-14(3)23(32)33)12-15-5-7-16(28)8-6-15/h5-8,13-14,17-19,28H,9-12,24H2,1-4H3,(H,25,30)(H,26,29)(H,27,31)(H,32,33)
InChIKeyKUPOJNCCKXQJAF-UHFFFAOYSA-N
XLogP0.62
TPSA170.85 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.63
LogP ≤ 50.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
CID 18310610
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 18298706
2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 14600566
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid
CID 10135556
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 19955032
3-amino-4-[[1-[[1-(1-carboxyethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250854
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18301786
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 10209550
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid
CID 19998958
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 19998928
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 71419122
2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 18311857

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid (CID 19997880) is 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid is CSCCC(N)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid?
The InChIKey is KUPOJNCCKXQJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O6S/c1-13(2)11-18(26-20(29)17(24)9-10-34-4)22(31)27-19(21(30)25-14(3)23(32)33)12-15-5-7-16(28)8-6-15/h5-8,13-14,17-19,28H,9-12,24H2,1-4H3,(H,25,30)(H,26,29)(H,27,31)(H,32,33).
What are the key properties of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid?
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid has a molecular weight of 496.63 g/mol, XLogP of 0.62, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid is sourced from PubChem (CID 19997880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).