2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid

C21H32N4O8S — CID 18750262

IUPAC2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid
SMILESCSCCC(NC(=O)C(N)C(C)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C21H32N4O8S/c1-11(27)17(22)20(31)23-14(7-8-34-2)18(29)24-15(9-12-3-5-13(28)6-4-12)19(30)25-16(10-26)21(32)33/h3-6,11,14-17,26-28H,7-10,22H2,1-2H3,(H,23,31)(H,24,29)(H,25,30)(H,32,33)
InChIKeyLJEWWNKXUUMUAJ-UHFFFAOYSA-N
MW500.57 g/mol
LogP-2.07
Rot. Bonds14

About 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 18750262) has the molecular formula C21H32N4O8S and a molecular weight of 500.57 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid
PubChem CID18750262
Molecular FormulaC21H32N4O8S
Molecular Weight500.57 g/mol
Exact Mass500.19
IUPAC Name2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid
SMILESCSCCC(NC(=O)C(N)C(C)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C21H32N4O8S/c1-11(27)17(22)20(31)23-14(7-8-34-2)18(29)24-15(9-12-3-5-13(28)6-4-12)19(30)25-16(10-26)21(32)33/h3-6,11,14-17,26-28H,7-10,22H2,1-2H3,(H,23,31)(H,24,29)(H,25,30)(H,32,33)
InChIKeyLJEWWNKXUUMUAJ-UHFFFAOYSA-N
XLogP-2.07
TPSA211.31 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.57
LogP ≤ 5-2.07
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic 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-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18750145
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
CID 19941499
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid
CID 19941500
2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 18749905
2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18745468
2-[[2-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18747864
2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid
CID 19941488
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18301786
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid
CID 19941505
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid
CID 10135556
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid
CID 25122988
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid
CID 19941590

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid (CID 18750262) is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid is CSCCC(NC(=O)C(N)C(C)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CO)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is LJEWWNKXUUMUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O8S/c1-11(27)17(22)20(31)23-14(7-8-34-2)18(29)24-15(9-12-3-5-13(28)6-4-12)19(30)25-16(10-26)21(32)33/h3-6,11,14-17,26-28H,7-10,22H2,1-2H3,(H,23,31)(H,24,29)(H,25,30)(H,32,33).
What are the key properties of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid?
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 500.57 g/mol, XLogP of -2.07, 14 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 18750262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).