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

C19H30N6O7S — CID 18310405

IUPAC2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid
SMILESCSCCC(N)C(=O)NC(C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C19H30N6O7S/c1-10(23-17(29)12(20)5-6-33-2)16(28)25-14(7-11-8-21-9-22-11)18(30)24-13(19(31)32)3-4-15(26)27/h8-10,12-14H,3-7,20H2,1-2H3,(H,21,22)(H,23,29)(H,24,30)(H,25,28)(H,26,27)(H,31,32)
InChIKeyVYJXYJWPIBTNSR-UHFFFAOYSA-N
MW486.55 g/mol
LogP-1.54
Rot. Bonds15

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

2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid (PubChem CID 18310405) has the molecular formula C19H30N6O7S and a molecular weight of 486.55 g/mol. Its IUPAC name is 2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid
PubChem CID18310405
Molecular FormulaC19H30N6O7S
Molecular Weight486.55 g/mol
Exact Mass486.19
IUPAC Name2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid
SMILESCSCCC(N)C(=O)NC(C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C19H30N6O7S/c1-10(23-17(29)12(20)5-6-33-2)16(28)25-14(7-11-8-21-9-22-11)18(30)24-13(19(31)32)3-4-15(26)27/h8-10,12-14H,3-7,20H2,1-2H3,(H,21,22)(H,23,29)(H,24,30)(H,25,28)(H,26,27)(H,31,32)
InChIKeyVYJXYJWPIBTNSR-UHFFFAOYSA-N
XLogP-1.54
TPSA216.60 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.55
LogP ≤ 5-1.54
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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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
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 19996927
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid
CID 19996807
2-[[2-[2-[(2-amino-3-carboxypropanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid
CID 18246672
2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid
CID 18310419
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
4-amino-5-[[1-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18265875
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 19996785
6-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
CID 19996833
4-amino-5-[[1-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18262470
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid
CID 18299303
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
CID 18480202

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]pentanedioic acid?
The IUPAC name of 2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid (CID 18310405) is 2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid is CSCCC(N)C(=O)NC(C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid?
The InChIKey is VYJXYJWPIBTNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O7S/c1-10(23-17(29)12(20)5-6-33-2)16(28)25-14(7-11-8-21-9-22-11)18(30)24-13(19(31)32)3-4-15(26)27/h8-10,12-14H,3-7,20H2,1-2H3,(H,21,22)(H,23,29)(H,24,30)(H,25,28)(H,26,27)(H,31,32).
What are the key properties of 2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid?
2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid has a molecular weight of 486.55 g/mol, XLogP of -1.54, 15 rotatable bonds, 7 hydrogen bond donors, and 8 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]pentanedioic acid is sourced from PubChem (CID 18310405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).