3-[[4-[[(2S)-1-[2-(2,4-dichlorophenyl)pyrimidin-5-yl]oxy-3-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid

C26H28Cl2N4O4 — CID 146224169

IUPAC3-[[4-[[(2S)-1-[2-(2,4-dichlorophenyl)pyrimidin-5-yl]oxy-3-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid
SMILESCCC(C)[C@@H](COc1cnc(-c2ccc(Cl)cc2Cl)nc1)Nc1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C26H28Cl2N4O4/c1-3-16(2)23(32-19-7-4-17(5-8-19)26(35)29-11-10-24(33)34)15-36-20-13-30-25(31-14-20)21-9-6-18(27)12-22(21)28/h4-9,12-14,16,23,32H,3,10-11,15H2,1-2H3,(H,29,35)(H,33,34)/t16?,23-/m1/s1
InChIKeyWKTWQSJUBPXRRW-IJBYHRAESA-N
MW531.44 g/mol
LogP5.56
Rot. Bonds12

About 3-[[4-[[(2S)-1-[2-(2,4-dichlorophenyl)pyrimidin-5-yl]oxy-3-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid

3-[[4-[[(2S)-1-[2-(2,4-dichlorophenyl)pyrimidin-5-yl]oxy-3-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid (PubChem CID 146224169) has the molecular formula C26H28Cl2N4O4 and a molecular weight of 531.44 g/mol. Its IUPAC name is 3-[[4-[[(2S)-1-[2-(2,4-dichlorophenyl)pyrimidin-5-yl]oxy-3-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[(2S)-1-[2-(2,4-dichlorophenyl)pyrimidin-5-yl]oxy-3-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid
PubChem CID146224169
Molecular FormulaC26H28Cl2N4O4
Molecular Weight531.44 g/mol
Exact Mass530.15
IUPAC Name3-[[4-[[(2S)-1-[2-(2,4-dichlorophenyl)pyrimidin-5-yl]oxy-3-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid
SMILESCCC(C)[C@@H](COc1cnc(-c2ccc(Cl)cc2Cl)nc1)Nc1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C26H28Cl2N4O4/c1-3-16(2)23(32-19-7-4-17(5-8-19)26(35)29-11-10-24(33)34)15-36-20-13-30-25(31-14-20)21-9-6-18(27)12-22(21)28/h4-9,12-14,16,23,32H,3,10-11,15H2,1-2H3,(H,29,35)(H,33,34)/t16?,23-/m1/s1
InChIKeyWKTWQSJUBPXRRW-IJBYHRAESA-N
XLogP5.56
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.44
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(2S)-1-[2-(2,4-dichlorophenyl)pyrimidin-5-yl]oxy-3-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[(2S)-1-[2-(2,4-dichlorophenyl)pyrimidin-5-yl]oxy-3-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid (CID 146224169) is 3-[[4-[[(2S)-1-[2-(2,4-dichlorophenyl)pyrimidin-5-yl]oxy-3-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[(2S)-1-[2-(2,4-dichlorophenyl)pyrimidin-5-yl]oxy-3-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[(2S)-1-[2-(2,4-dichlorophenyl)pyrimidin-5-yl]oxy-3-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid is CCC(C)[C@@H](COc1cnc(-c2ccc(Cl)cc2Cl)nc1)Nc1ccc(C(=O)NCCC(=O)O)cc1.
What is the InChIKey of 3-[[4-[[(2S)-1-[2-(2,4-dichlorophenyl)pyrimidin-5-yl]oxy-3-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid?
The InChIKey is WKTWQSJUBPXRRW-IJBYHRAESA-N. The full InChI is InChI=1S/C26H28Cl2N4O4/c1-3-16(2)23(32-19-7-4-17(5-8-19)26(35)29-11-10-24(33)34)15-36-20-13-30-25(31-14-20)21-9-6-18(27)12-22(21)28/h4-9,12-14,16,23,32H,3,10-11,15H2,1-2H3,(H,29,35)(H,33,34)/t16?,23-/m1/s1.
What are the key properties of 3-[[4-[[(2S)-1-[2-(2,4-dichlorophenyl)pyrimidin-5-yl]oxy-3-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid?
3-[[4-[[(2S)-1-[2-(2,4-dichlorophenyl)pyrimidin-5-yl]oxy-3-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid has a molecular weight of 531.44 g/mol, XLogP of 5.56, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[(2S)-1-[2-(2,4-dichlorophenyl)pyrimidin-5-yl]oxy-3-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 146224169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).