3-(2-aminopropanoylamino)-4-[[1-(carboxymethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

C14H24N4O7S — CID 18234021

IUPAC3-(2-aminopropanoylamino)-4-[[1-(carboxymethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
SMILESCSCCC(NC(=O)C(CC(=O)O)NC(=O)C(C)N)C(=O)NCC(=O)O
InChIInChI=1S/C14H24N4O7S/c1-7(15)12(23)18-9(5-10(19)20)14(25)17-8(3-4-26-2)13(24)16-6-11(21)22/h7-9H,3-6,15H2,1-2H3,(H,16,24)(H,17,25)(H,18,23)(H,19,20)(H,21,22)
InChIKeySHSLCGXAICSSBE-UHFFFAOYSA-N
MW392.43 g/mol
LogP-2.27
Rot. Bonds12

About 3-(2-aminopropanoylamino)-4-[[1-(carboxymethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

3-(2-aminopropanoylamino)-4-[[1-(carboxymethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18234021) has the molecular formula C14H24N4O7S and a molecular weight of 392.43 g/mol. Its IUPAC name is 3-(2-aminopropanoylamino)-4-[[1-(carboxymethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-(2-aminopropanoylamino)-4-[[1-(carboxymethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
PubChem CID18234021
Molecular FormulaC14H24N4O7S
Molecular Weight392.43 g/mol
Exact Mass392.14
IUPAC Name3-(2-aminopropanoylamino)-4-[[1-(carboxymethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
SMILESCSCCC(NC(=O)C(CC(=O)O)NC(=O)C(C)N)C(=O)NCC(=O)O
InChIInChI=1S/C14H24N4O7S/c1-7(15)12(23)18-9(5-10(19)20)14(25)17-8(3-4-26-2)13(24)16-6-11(21)22/h7-9H,3-6,15H2,1-2H3,(H,16,24)(H,17,25)(H,18,23)(H,19,20)(H,21,22)
InChIKeySHSLCGXAICSSBE-UHFFFAOYSA-N
XLogP-2.27
TPSA187.92 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.43
LogP ≤ 5-2.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 3-(2-aminopropanoylamino)-4-[[1-(carboxymethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid
CID 18237645
3-(2-aminopropanoylamino)-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid
CID 18218317
2-[[2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid
CID 18233223
2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 18749934
4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
CID 18234016
2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 18299187
2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18237590
2-[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]propanoylamino]butanedioic acid
CID 18237341
3-(2-aminopropanoylamino)-4-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18233866
2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
CID 18232825
4-[[5-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-3-(2-aminopropanoylamino)-4-oxobutanoic acid
CID 18233906
4-[[6-amino-1-(carboxymethylamino)-1-oxohexan-2-yl]amino]-3-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoic acid
CID 18311666

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminopropanoylamino)-4-[[1-(carboxymethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-(2-aminopropanoylamino)-4-[[1-(carboxymethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (CID 18234021) is 3-(2-aminopropanoylamino)-4-[[1-(carboxymethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-(2-aminopropanoylamino)-4-[[1-(carboxymethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-(2-aminopropanoylamino)-4-[[1-(carboxymethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is CSCCC(NC(=O)C(CC(=O)O)NC(=O)C(C)N)C(=O)NCC(=O)O.
What is the InChIKey of 3-(2-aminopropanoylamino)-4-[[1-(carboxymethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is SHSLCGXAICSSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O7S/c1-7(15)12(23)18-9(5-10(19)20)14(25)17-8(3-4-26-2)13(24)16-6-11(21)22/h7-9H,3-6,15H2,1-2H3,(H,16,24)(H,17,25)(H,18,23)(H,19,20)(H,21,22).
What are the key properties of 3-(2-aminopropanoylamino)-4-[[1-(carboxymethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
3-(2-aminopropanoylamino)-4-[[1-(carboxymethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 392.43 g/mol, XLogP of -2.27, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminopropanoylamino)-4-[[1-(carboxymethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18234021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).