2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid

C19H32N6O5S — CID 18310419

IUPAC2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid
SMILESCSCCC(N)C(=O)NC(C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C19H32N6O5S/c1-10(2)15(19(29)30)25-18(28)14(7-12-8-21-9-22-12)24-16(26)11(3)23-17(27)13(20)5-6-31-4/h8-11,13-15H,5-7,20H2,1-4H3,(H,21,22)(H,23,27)(H,24,26)(H,25,28)(H,29,30)
InChIKeyGVGUDMYUIJMEPJ-UHFFFAOYSA-N
MW456.57 g/mol
LogP-0.75
Rot. Bonds13

About 2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid

2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid (PubChem CID 18310419) has the molecular formula C19H32N6O5S and a molecular weight of 456.57 g/mol. Its IUPAC name is 2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid
PubChem CID18310419
Molecular FormulaC19H32N6O5S
Molecular Weight456.57 g/mol
Exact Mass456.22
IUPAC Name2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid
SMILESCSCCC(N)C(=O)NC(C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C19H32N6O5S/c1-10(2)15(19(29)30)25-18(28)14(7-12-8-21-9-22-12)24-16(26)11(3)23-17(27)13(20)5-6-31-4/h8-11,13-15H,5-7,20H2,1-4H3,(H,21,22)(H,23,27)(H,24,26)(H,25,28)(H,29,30)
InChIKeyGVGUDMYUIJMEPJ-UHFFFAOYSA-N
XLogP-0.75
TPSA179.30 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.57
LogP ≤ 5-0.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]propanoic acid
CID 18313436
4-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid
CID 19996841
2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-methylbutanoic acid
CID 18495844
4-amino-5-[[1-[[1-[(1-carboxy-2-methylpropyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22697563
2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid
CID 18310405
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 18497817
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid
CID 19998488
2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 107864226
2-[[6-amino-2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18310468
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoic acid
CID 145456958
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 19996785
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid
CID 19997697

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid (CID 18310419) is 2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid is CSCCC(N)C(=O)NC(C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid?
The InChIKey is GVGUDMYUIJMEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N6O5S/c1-10(2)15(19(29)30)25-18(28)14(7-12-8-21-9-22-12)24-16(26)11(3)23-17(27)13(20)5-6-31-4/h8-11,13-15H,5-7,20H2,1-4H3,(H,21,22)(H,23,27)(H,24,26)(H,25,28)(H,29,30).
What are the key properties of 2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid?
2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid has a molecular weight of 456.57 g/mol, XLogP of -0.75, 13 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]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 18310419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).