2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid

C21H31N5O7 — CID 22660017

IUPAC2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C(N)CC(N)=O)C(C)C)C(=O)O
InChIInChI=1S/C21H31N5O7/c1-10(2)17(26-18(29)14(22)9-16(23)28)20(31)25-15(19(30)24-11(3)21(32)33)8-12-4-6-13(27)7-5-12/h4-7,10-11,14-15,17,27H,8-9,22H2,1-3H3,(H2,23,28)(H,24,30)(H,25,31)(H,26,29)(H,32,33)
InChIKeyZTHZGQIMHMYGOW-UHFFFAOYSA-N
MW465.51 g/mol
LogP-1.65
Rot. Bonds12

About 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid

2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid (PubChem CID 22660017) has the molecular formula C21H31N5O7 and a molecular weight of 465.51 g/mol. Its IUPAC name is 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
PubChem CID22660017
Molecular FormulaC21H31N5O7
Molecular Weight465.51 g/mol
Exact Mass465.22
IUPAC Name2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C(N)CC(N)=O)C(C)C)C(=O)O
InChIInChI=1S/C21H31N5O7/c1-10(2)17(26-18(29)14(22)9-16(23)28)20(31)25-15(19(30)24-11(3)21(32)33)8-12-4-6-13(27)7-5-12/h4-7,10-11,14-15,17,27H,8-9,22H2,1-3H3,(H2,23,28)(H,24,30)(H,25,31)(H,26,29)(H,32,33)
InChIKeyZTHZGQIMHMYGOW-UHFFFAOYSA-N
XLogP-1.65
TPSA213.94 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.51
LogP ≤ 5-1.65
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 22659917
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 22659517
4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid
CID 22659735
5-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
CID 22660023
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid
CID 22659596
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid
CID 22657641
2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid
CID 22653654
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 18254085
6-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
CID 22659648
4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
CID 18240483
3-amino-4-[[1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18254104
4-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid
CID 18484336

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid?
The IUPAC name of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid (CID 22660017) is 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid is CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C(N)CC(N)=O)C(C)C)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid?
The InChIKey is ZTHZGQIMHMYGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O7/c1-10(2)17(26-18(29)14(22)9-16(23)28)20(31)25-15(19(30)24-11(3)21(32)33)8-12-4-6-13(27)7-5-12/h4-7,10-11,14-15,17,27H,8-9,22H2,1-3H3,(H2,23,28)(H,24,30)(H,25,31)(H,26,29)(H,32,33).
What are the key properties of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid?
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid has a molecular weight of 465.51 g/mol, XLogP of -1.65, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid is sourced from PubChem (CID 22660017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).