2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid

C21H31N5O6S — CID 18237789

IUPAC2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C(CC(N)=O)NC(=O)C(Cc1ccccc1)NC(=O)C(C)N)C(=O)O
InChIInChI=1S/C21H31N5O6S/c1-12(22)18(28)25-15(10-13-6-4-3-5-7-13)19(29)26-16(11-17(23)27)20(30)24-14(21(31)32)8-9-33-2/h3-7,12,14-16H,8-11,22H2,1-2H3,(H2,23,27)(H,24,30)(H,25,28)(H,26,29)(H,31,32)
InChIKeyREAUNBHDIXAHBB-UHFFFAOYSA-N
MW481.58 g/mol
LogP-1.26
Rot. Bonds14

About 2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid

2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 18237789) has the molecular formula C21H31N5O6S and a molecular weight of 481.58 g/mol. Its IUPAC name is 2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID18237789
Molecular FormulaC21H31N5O6S
Molecular Weight481.58 g/mol
Exact Mass481.20
IUPAC Name2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C(CC(N)=O)NC(=O)C(Cc1ccccc1)NC(=O)C(C)N)C(=O)O
InChIInChI=1S/C21H31N5O6S/c1-12(22)18(28)25-15(10-13-6-4-3-5-7-13)19(29)26-16(11-17(23)27)20(30)24-14(21(31)32)8-9-33-2/h3-7,12,14-16H,8-11,22H2,1-2H3,(H2,23,27)(H,24,30)(H,25,28)(H,26,29)(H,31,32)
InChIKeyREAUNBHDIXAHBB-UHFFFAOYSA-N
XLogP-1.26
TPSA193.71 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.58
LogP ≤ 5-1.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

3-(2-aminopropanoylamino)-4-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18234046
2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 18237603
2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18237990
4-(2-aminopropanoylamino)-5-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18234821
2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18237211
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18237967
3-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid
CID 18233447
2-[[4-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18236603
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18482226
2-[[4-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 19998777
2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18233652
2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid
CID 18233467

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid (CID 18237789) is 2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)C(CC(N)=O)NC(=O)C(Cc1ccccc1)NC(=O)C(C)N)C(=O)O.
What is the InChIKey of 2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is REAUNBHDIXAHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O6S/c1-12(22)18(28)25-15(10-13-6-4-3-5-7-13)19(29)26-16(11-17(23)27)20(30)24-14(21(31)32)8-9-33-2/h3-7,12,14-16H,8-11,22H2,1-2H3,(H2,23,27)(H,24,30)(H,25,28)(H,26,29)(H,31,32).
What are the key properties of 2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 481.58 g/mol, XLogP of -1.26, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 18237789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).