2-[[5-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid

C23H35N5O8S — CID 19954908

IUPAC2-[[5-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid
SMILESCSCCC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C23H35N5O8S/c1-12(29)19(23(35)36)28-22(34)16(7-8-18(25)31)27-21(33)17(9-10-37-2)26-20(32)15(24)11-13-3-5-14(30)6-4-13/h3-6,12,15-17,19,29-30H,7-11,24H2,1-2H3,(H2,25,31)(H,26,32)(H,27,33)(H,28,34)(H,35,36)
InChIKeyGWKGOCXDTBOBOS-UHFFFAOYSA-N
MW541.63 g/mol
LogP-1.80
Rot. Bonds16

About 2-[[5-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid

2-[[5-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 19954908) has the molecular formula C23H35N5O8S and a molecular weight of 541.63 g/mol. Its IUPAC name is 2-[[5-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[5-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid
PubChem CID19954908
Molecular FormulaC23H35N5O8S
Molecular Weight541.63 g/mol
Exact Mass541.22
IUPAC Name2-[[5-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid
SMILESCSCCC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C23H35N5O8S/c1-12(29)19(23(35)36)28-22(34)16(7-8-18(25)31)27-21(33)17(9-10-37-2)26-20(32)15(24)11-13-3-5-14(30)6-4-13/h3-6,12,15-17,19,29-30H,7-11,24H2,1-2H3,(H2,25,31)(H,26,32)(H,27,33)(H,28,34)(H,35,36)
InChIKeyGWKGOCXDTBOBOS-UHFFFAOYSA-N
XLogP-1.80
TPSA234.17 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.63
LogP ≤ 5-1.80
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze 2-[[5-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoic acid
CID 19955148
2-[[5-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid
CID 19954901
2-[[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 19952650
2-[[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid
CID 19952714
2-[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]-3-hydroxybutanoic acid
CID 19952414
2-[[5-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid
CID 19955307
5-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
CID 19954958
2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid
CID 18313016
2-[[5-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid
CID 19998854
2-[[5-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 19955303
2-[[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 19952670
2-[[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid
CID 19952718

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[5-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid (CID 19954908) is 2-[[5-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[5-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[5-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid is CSCCC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)O)C(C)O.
What is the InChIKey of 2-[[5-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid?
The InChIKey is GWKGOCXDTBOBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O8S/c1-12(29)19(23(35)36)28-22(34)16(7-8-18(25)31)27-21(33)17(9-10-37-2)26-20(32)15(24)11-13-3-5-14(30)6-4-13/h3-6,12,15-17,19,29-30H,7-11,24H2,1-2H3,(H2,25,31)(H,26,32)(H,27,33)(H,28,34)(H,35,36).
What are the key properties of 2-[[5-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid?
2-[[5-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 541.63 g/mol, XLogP of -1.80, 16 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 19954908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).