2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]pentanedioic acid

C18H32N4O7S — CID 18310625

IUPAC2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]pentanedioic acid
SMILESCSCCC(N)C(=O)NC(C)C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)O)C(C)C
InChIInChI=1S/C18H32N4O7S/c1-9(2)14(17(27)21-12(18(28)29)5-6-13(23)24)22-15(25)10(3)20-16(26)11(19)7-8-30-4/h9-12,14H,5-8,19H2,1-4H3,(H,20,26)(H,21,27)(H,22,25)(H,23,24)(H,28,29)
InChIKeyWILVCZGUXISGTO-UHFFFAOYSA-N
MW448.54 g/mol
LogP-0.85
Rot. Bonds14

About 2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]pentanedioic acid

2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]pentanedioic acid (PubChem CID 18310625) has the molecular formula C18H32N4O7S and a molecular weight of 448.54 g/mol. Its IUPAC name is 2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]pentanedioic acid
PubChem CID18310625
Molecular FormulaC18H32N4O7S
Molecular Weight448.54 g/mol
Exact Mass448.20
IUPAC Name2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]pentanedioic acid
SMILESCSCCC(N)C(=O)NC(C)C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)O)C(C)C
InChIInChI=1S/C18H32N4O7S/c1-9(2)14(17(27)21-12(18(28)29)5-6-13(23)24)22-15(25)10(3)20-16(26)11(19)7-8-30-4/h9-12,14H,5-8,19H2,1-4H3,(H,20,26)(H,21,27)(H,22,25)(H,23,24)(H,28,29)
InChIKeyWILVCZGUXISGTO-UHFFFAOYSA-N
XLogP-0.85
TPSA187.92 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.54
LogP ≤ 5-0.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]pentanedioic acid with MolForge

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Related Compounds

2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]pentanedioic acid
CID 18222677
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid
CID 19999903
4-amino-5-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22697775
4-amino-5-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18262473
2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 18310630
6-amino-2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]hexanoic acid
CID 18310631
2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-4-carboxybutanoyl]amino]butanedioic acid
CID 18310343
4-amino-5-[[1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22700178
5-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoic acid
CID 18479154
4-amino-5-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18266038
2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid
CID 18262079
4-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid
CID 19998438

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]pentanedioic acid (CID 18310625) is 2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]pentanedioic acid is CSCCC(N)C(=O)NC(C)C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)O)C(C)C.
What is the InChIKey of 2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]pentanedioic acid?
The InChIKey is WILVCZGUXISGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O7S/c1-9(2)14(17(27)21-12(18(28)29)5-6-13(23)24)22-15(25)10(3)20-16(26)11(19)7-8-30-4/h9-12,14H,5-8,19H2,1-4H3,(H,20,26)(H,21,27)(H,22,25)(H,23,24)(H,28,29).
What are the key properties of 2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]pentanedioic acid?
2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]pentanedioic acid has a molecular weight of 448.54 g/mol, XLogP of -0.85, 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]propanoylamino]-3-methylbutanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18310625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).