2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid

C17H30N4O7S — CID 18240365

IUPAC2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
SMILESCSCCC(NC(=O)C(NC(=O)C(C)N)C(C)C)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C17H30N4O7S/c1-8(2)13(21-14(24)9(3)18)16(26)19-10(5-6-29-4)15(25)20-11(17(27)28)7-12(22)23/h8-11,13H,5-7,18H2,1-4H3,(H,19,26)(H,20,25)(H,21,24)(H,22,23)(H,27,28)
InChIKeyFDJULDQKGJJAOG-UHFFFAOYSA-N
MW434.52 g/mol
LogP-1.24
Rot. Bonds13

About 2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid

2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid (PubChem CID 18240365) has the molecular formula C17H30N4O7S and a molecular weight of 434.52 g/mol. Its IUPAC name is 2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
PubChem CID18240365
Molecular FormulaC17H30N4O7S
Molecular Weight434.52 g/mol
Exact Mass434.18
IUPAC Name2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
SMILESCSCCC(NC(=O)C(NC(=O)C(C)N)C(C)C)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C17H30N4O7S/c1-8(2)13(21-14(24)9(3)18)16(26)19-10(5-6-29-4)15(25)20-11(17(27)28)7-12(22)23/h8-11,13H,5-7,18H2,1-4H3,(H,19,26)(H,20,25)(H,21,24)(H,22,23)(H,27,28)
InChIKeyFDJULDQKGJJAOG-UHFFFAOYSA-N
XLogP-1.24
TPSA187.92 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.52
LogP ≤ 5-1.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid with MolForge

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Launch Full Analysis

Related Compounds

3-(2-aminopropanoylamino)-4-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18234166
2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid
CID 18240381
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
CID 18262309
2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18237330
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18240354
2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
CID 18232825
2-[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]propanoylamino]butanedioic acid
CID 18237341
3-(2-aminopropanoylamino)-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid
CID 18218317
4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
CID 18234016
2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18237590
2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
CID 18235350
4-amino-5-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22697765

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid (CID 18240365) is 2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid is CSCCC(NC(=O)C(NC(=O)C(C)N)C(C)C)C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid?
The InChIKey is FDJULDQKGJJAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O7S/c1-8(2)13(21-14(24)9(3)18)16(26)19-10(5-6-29-4)15(25)20-11(17(27)28)7-12(22)23/h8-11,13H,5-7,18H2,1-4H3,(H,19,26)(H,20,25)(H,21,24)(H,22,23)(H,27,28).
What are the key properties of 2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid?
2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid has a molecular weight of 434.52 g/mol, XLogP of -1.24, 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-aminopropanoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid is sourced from PubChem (CID 18240365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).