2-acetamido-3-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid

C27H28N4O5 — CID 11812936

IUPAC2-acetamido-3-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid
SMILESCC(=O)NC(Cc1ccc(NC(=O)Cc2ccc(NC(=O)Nc3ccccc3C)cc2)cc1)C(=O)O
InChIInChI=1S/C27H28N4O5/c1-17-5-3-4-6-23(17)31-27(36)30-22-13-9-20(10-14-22)16-25(33)29-21-11-7-19(8-12-21)15-24(26(34)35)28-18(2)32/h3-14,24H,15-16H2,1-2H3,(H,28,32)(H,29,33)(H,34,35)(H2,30,31,36)
InChIKeyKPDIETWHICRCAP-UHFFFAOYSA-N
MW488.54 g/mol
LogP3.95
Rot. Bonds9

About 2-acetamido-3-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid

2-acetamido-3-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid (PubChem CID 11812936) has the molecular formula C27H28N4O5 and a molecular weight of 488.54 g/mol. Its IUPAC name is 2-acetamido-3-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid
PubChem CID11812936
Molecular FormulaC27H28N4O5
Molecular Weight488.54 g/mol
Exact Mass488.21
IUPAC Name2-acetamido-3-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid
SMILESCC(=O)NC(Cc1ccc(NC(=O)Cc2ccc(NC(=O)Nc3ccccc3C)cc2)cc1)C(=O)O
InChIInChI=1S/C27H28N4O5/c1-17-5-3-4-6-23(17)31-27(36)30-22-13-9-20(10-14-22)16-25(33)29-21-11-7-19(8-12-21)15-24(26(34)35)28-18(2)32/h3-14,24H,15-16H2,1-2H3,(H,28,32)(H,29,33)(H,34,35)(H2,30,31,36)
InChIKeyKPDIETWHICRCAP-UHFFFAOYSA-N
XLogP3.95
TPSA136.63 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 53.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid?
The IUPAC name of 2-acetamido-3-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid (CID 11812936) is 2-acetamido-3-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid?
The canonical SMILES for 2-acetamido-3-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid is CC(=O)NC(Cc1ccc(NC(=O)Cc2ccc(NC(=O)Nc3ccccc3C)cc2)cc1)C(=O)O.
What is the InChIKey of 2-acetamido-3-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid?
The InChIKey is KPDIETWHICRCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O5/c1-17-5-3-4-6-23(17)31-27(36)30-22-13-9-20(10-14-22)16-25(33)29-21-11-7-19(8-12-21)15-24(26(34)35)28-18(2)32/h3-14,24H,15-16H2,1-2H3,(H,28,32)(H,29,33)(H,34,35)(H2,30,31,36).
What are the key properties of 2-acetamido-3-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid?
2-acetamido-3-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid has a molecular weight of 488.54 g/mol, XLogP of 3.95, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 11812936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).