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

C30H32N4O9 — CID 18404502

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

3-[[2-(carboxymethoxy)acetyl]amino]-3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid (PubChem CID 18404502) has the molecular formula C30H32N4O9 and a molecular weight of 592.61 g/mol. Its IUPAC name is 3-[[2-(carboxymethoxy)acetyl]amino]-3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[[2-(carboxymethoxy)acetyl]amino]-3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid
• PubChem CID: 18404502
• Molecular Formula: C30H32N4O9
• Molecular Weight: 592.61 g/mol
• Exact Mass: 592.22
• IUPAC Name: 3-[[2-(carboxymethoxy)acetyl]amino]-3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid
• SMILES: COc1cc(CC(=O)Nc2ccc(C(CC(=O)O)NC(=O)COCC(=O)O)cc2)ccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C30H32N4O9/c1-18-5-3-4-6-22(18)33-30(41)34-23-12-7-19(13-25(23)42-2)14-26(35)31-21-10-8-20(9-11-21)24(15-28(37)38)32-27(36)16-43-17-29(39)40/h3-13,24H,14-17H2,1-2H3,(H,31,35)(H,32,36)(H,37,38)(H,39,40)(H2,33,34,41)
• InChIKey: MPMLWABQNFPCAK-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 192.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.61
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(carboxymethoxy)acetyl]amino]-3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid?

The IUPAC name of 3-[[2-(carboxymethoxy)acetyl]amino]-3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid (CID 18404502) is 3-[[2-(carboxymethoxy)acetyl]amino]-3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid.

What is the SMILES notation for 3-[[2-(carboxymethoxy)acetyl]amino]-3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid?

The canonical SMILES for 3-[[2-(carboxymethoxy)acetyl]amino]-3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid is COc1cc(CC(=O)Nc2ccc(C(CC(=O)O)NC(=O)COCC(=O)O)cc2)ccc1NC(=O)Nc1ccccc1C.

What is the InChIKey of 3-[[2-(carboxymethoxy)acetyl]amino]-3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid?

The InChIKey is MPMLWABQNFPCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O9/c1-18-5-3-4-6-22(18)33-30(41)34-23-12-7-19(13-25(23)42-2)14-26(35)31-21-10-8-20(9-11-21)24(15-28(37)38)32-27(36)16-43-17-29(39)40/h3-13,24H,14-17H2,1-2H3,(H,31,35)(H,32,36)(H,37,38)(H,39,40)(H2,33,34,41).

What are the key properties of 3-[[2-(carboxymethoxy)acetyl]amino]-3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid?

3-[[2-(carboxymethoxy)acetyl]amino]-3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid has a molecular weight of 592.61 g/mol, XLogP of 3.56, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(carboxymethoxy)acetyl]amino]-3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 18404502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).