3-[2-(carboxymethoxy)-5-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid

C28H29N3O7 — CID 90667319

IUPAC3-[2-(carboxymethoxy)-5-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid
SMILESCc1cccc(C)c1NC(=O)Nc1ccc(CC(=O)Nc2ccc(OCC(=O)O)c(CCC(=O)O)c2)cc1
InChIInChI=1S/C28H29N3O7/c1-17-4-3-5-18(2)27(17)31-28(37)30-21-9-6-19(7-10-21)14-24(32)29-22-11-12-23(38-16-26(35)36)20(15-22)8-13-25(33)34/h3-7,9-12,15H,8,13-14,16H2,1-2H3,(H,29,32)(H,33,34)(H,35,36)(H2,30,31,37)
InChIKeyGYFPFSBILIJJBM-UHFFFAOYSA-N
MW519.55 g/mol
LogP4.61
Rot. Bonds11

About 3-[2-(carboxymethoxy)-5-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid

3-[2-(carboxymethoxy)-5-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid (PubChem CID 90667319) has the molecular formula C28H29N3O7 and a molecular weight of 519.55 g/mol. Its IUPAC name is 3-[2-(carboxymethoxy)-5-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(carboxymethoxy)-5-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid
PubChem CID90667319
Molecular FormulaC28H29N3O7
Molecular Weight519.55 g/mol
Exact Mass519.20
IUPAC Name3-[2-(carboxymethoxy)-5-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid
SMILESCc1cccc(C)c1NC(=O)Nc1ccc(CC(=O)Nc2ccc(OCC(=O)O)c(CCC(=O)O)c2)cc1
InChIInChI=1S/C28H29N3O7/c1-17-4-3-5-18(2)27(17)31-28(37)30-21-9-6-19(7-10-21)14-24(32)29-22-11-12-23(38-16-26(35)36)20(15-22)8-13-25(33)34/h3-7,9-12,15H,8,13-14,16H2,1-2H3,(H,29,32)(H,33,34)(H,35,36)(H2,30,31,37)
InChIKeyGYFPFSBILIJJBM-UHFFFAOYSA-N
XLogP4.61
TPSA154.06 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.55
LogP ≤ 54.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(carboxymethoxy)-5-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[2-(carboxymethoxy)-5-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid (CID 90667319) is 3-[2-(carboxymethoxy)-5-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-(carboxymethoxy)-5-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[2-(carboxymethoxy)-5-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid is Cc1cccc(C)c1NC(=O)Nc1ccc(CC(=O)Nc2ccc(OCC(=O)O)c(CCC(=O)O)c2)cc1.
What is the InChIKey of 3-[2-(carboxymethoxy)-5-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid?
The InChIKey is GYFPFSBILIJJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O7/c1-17-4-3-5-18(2)27(17)31-28(37)30-21-9-6-19(7-10-21)14-24(32)29-22-11-12-23(38-16-26(35)36)20(15-22)8-13-25(33)34/h3-7,9-12,15H,8,13-14,16H2,1-2H3,(H,29,32)(H,33,34)(H,35,36)(H2,30,31,37).
What are the key properties of 3-[2-(carboxymethoxy)-5-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid?
3-[2-(carboxymethoxy)-5-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid has a molecular weight of 519.55 g/mol, XLogP of 4.61, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(carboxymethoxy)-5-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 90667319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).