2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid

C13H24N4O6S — CID 18237645

IUPAC2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid
SMILESCSCCC(NC(=O)C(C)N)C(=O)NC(CO)C(=O)NCC(=O)O
InChIInChI=1S/C13H24N4O6S/c1-7(14)11(21)16-8(3-4-24-2)13(23)17-9(6-18)12(22)15-5-10(19)20/h7-9,18H,3-6,14H2,1-2H3,(H,15,22)(H,16,21)(H,17,23)(H,19,20)
InChIKeyITZIHXPSXLXPRE-UHFFFAOYSA-N
MW364.42 g/mol
LogP-2.75
Rot. Bonds11

About 2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid

2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid (PubChem CID 18237645) has the molecular formula C13H24N4O6S and a molecular weight of 364.42 g/mol. Its IUPAC name is 2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid
PubChem CID18237645
Molecular FormulaC13H24N4O6S
Molecular Weight364.42 g/mol
Exact Mass364.14
IUPAC Name2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid
SMILESCSCCC(NC(=O)C(C)N)C(=O)NC(CO)C(=O)NCC(=O)O
InChIInChI=1S/C13H24N4O6S/c1-7(14)11(21)16-8(3-4-24-2)13(23)17-9(6-18)12(22)15-5-10(19)20/h7-9,18H,3-6,14H2,1-2H3,(H,15,22)(H,16,21)(H,17,23)(H,19,20)
InChIKeyITZIHXPSXLXPRE-UHFFFAOYSA-N
XLogP-2.75
TPSA170.85 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.42
LogP ≤ 5-2.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

3-(2-aminopropanoylamino)-4-[[1-(carboxymethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18234021
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid
CID 18259580
2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]acetic acid
CID 18222972
2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18218474
2-[[2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid
CID 18233223
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]hexanoyl]amino]acetic acid
CID 18238756
2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoic acid
CID 18237478
2-[[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid
CID 19998226
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]propanoic acid
CID 18237338
2-[[2-[[2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 10121570
2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]acetic acid
CID 18750014

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid (CID 18237645) is 2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid is CSCCC(NC(=O)C(C)N)C(=O)NC(CO)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid?
The InChIKey is ITZIHXPSXLXPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O6S/c1-7(14)11(21)16-8(3-4-24-2)13(23)17-9(6-18)12(22)15-5-10(19)20/h7-9,18H,3-6,14H2,1-2H3,(H,15,22)(H,16,21)(H,17,23)(H,19,20).
What are the key properties of 2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid?
2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid has a molecular weight of 364.42 g/mol, XLogP of -2.75, 11 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)-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid is sourced from PubChem (CID 18237645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).