2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid

C22H34N4O7 — CID 18745076

IUPAC2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C(N)CO)C(C)C)C(=O)O
InChIInChI=1S/C22H34N4O7/c1-11(2)17(25-19(29)15(23)10-27)21(31)24-16(9-13-5-7-14(28)8-6-13)20(30)26-18(12(3)4)22(32)33/h5-8,11-12,15-18,27-28H,9-10,23H2,1-4H3,(H,24,31)(H,25,29)(H,26,30)(H,32,33)
InChIKeyVLGIUCXEAVRDEB-UHFFFAOYSA-N
MW466.54 g/mol
LogP-0.89
Rot. Bonds12

About 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid

2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid (PubChem CID 18745076) has the molecular formula C22H34N4O7 and a molecular weight of 466.54 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid
PubChem CID18745076
Molecular FormulaC22H34N4O7
Molecular Weight466.54 g/mol
Exact Mass466.24
IUPAC Name2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C(N)CO)C(C)C)C(=O)O
InChIInChI=1S/C22H34N4O7/c1-11(2)17(25-19(29)15(23)10-27)21(31)24-16(9-13-5-7-14(28)8-6-13)20(30)26-18(12(3)4)22(32)33/h5-8,11-12,15-18,27-28H,9-10,23H2,1-4H3,(H,24,31)(H,25,29)(H,26,30)(H,32,33)
InChIKeyVLGIUCXEAVRDEB-UHFFFAOYSA-N
XLogP-0.89
TPSA191.08 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.54
LogP ≤ 5-0.89
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 18254085
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18744795
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 18262066
2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid
CID 23114441
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid
CID 18223403
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 18484353
2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18744835
(2R)-2-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid
CID 99722899
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 19952003
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid
CID 18744337
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18742696
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 22660017

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid (CID 18745076) is 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid is CC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C(N)CO)C(C)C)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid?
The InChIKey is VLGIUCXEAVRDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O7/c1-11(2)17(25-19(29)15(23)10-27)21(31)24-16(9-13-5-7-14(28)8-6-13)20(30)26-18(12(3)4)22(32)33/h5-8,11-12,15-18,27-28H,9-10,23H2,1-4H3,(H,24,31)(H,25,29)(H,26,30)(H,32,33).
What are the key properties of 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid?
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid has a molecular weight of 466.54 g/mol, XLogP of -0.89, 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-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 18745076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).