2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid

C16H28N4O6S — CID 18238442

IUPAC2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C(C)N)C(=O)O
InChIInChI=1S/C16H28N4O6S/c1-9(17)15(24)20-6-3-4-12(20)14(23)19-11(8-21)13(22)18-10(16(25)26)5-7-27-2/h9-12,21H,3-8,17H2,1-2H3,(H,18,22)(H,19,23)(H,25,26)
InChIKeyWTILMTDYAGXKGN-UHFFFAOYSA-N
MW404.49 g/mol
LogP-1.88
Rot. Bonds10

About 2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 18238442) has the molecular formula C16H28N4O6S and a molecular weight of 404.49 g/mol. Its IUPAC name is 2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID18238442
Molecular FormulaC16H28N4O6S
Molecular Weight404.49 g/mol
Exact Mass404.17
IUPAC Name2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C(C)N)C(=O)O
InChIInChI=1S/C16H28N4O6S/c1-9(17)15(24)20-6-3-4-12(20)14(23)19-11(8-21)13(22)18-10(16(25)26)5-7-27-2/h9-12,21H,3-8,17H2,1-2H3,(H,18,22)(H,19,23)(H,25,26)
InChIKeyWTILMTDYAGXKGN-UHFFFAOYSA-N
XLogP-1.88
TPSA162.06 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 5-1.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

2-[[5-amino-2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18238263
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
CID 18238373
2-[[6-amino-2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18238362
2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
CID 19999421
2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
CID 19999813
4-amino-2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
CID 19999420
4-amino-5-[2-[[1-[(1-carboxy-2-hydroxyethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 22698431
2-[[1-[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 18233666
2-[[1-[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 18237621
3-amino-4-[2-[[3-carboxy-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18252161
2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18482609
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18238431

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid (CID 18238442) is 2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C(C)N)C(=O)O.
What is the InChIKey of 2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is WTILMTDYAGXKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O6S/c1-9(17)15(24)20-6-3-4-12(20)14(23)19-11(8-21)13(22)18-10(16(25)26)5-7-27-2/h9-12,21H,3-8,17H2,1-2H3,(H,18,22)(H,19,23)(H,25,26).
What are the key properties of 2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 404.49 g/mol, XLogP of -1.88, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 18238442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).