2-[[4-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamoylamino]-5-methylthiophene-3-carboxylic acid

C24H23N3O7S — CID 71074223

About 2-[[4-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamoylamino]-5-methylthiophene-3-carboxylic acid

2-[[4-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamoylamino]-5-methylthiophene-3-carboxylic acid (PubChem CID 71074223) has the molecular formula C24H23N3O7S and a molecular weight of 497.53 g/mol. Its IUPAC name is 2-[[4-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamoylamino]-5-methylthiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamoylamino]-5-methylthiophene-3-carboxylic acid
• PubChem CID: 71074223
• Molecular Formula: C24H23N3O7S
• Molecular Weight: 497.53 g/mol
• Exact Mass: 497.13
• IUPAC Name: 2-[[4-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamoylamino]-5-methylthiophene-3-carboxylic acid
• SMILES: Cc1cc(C(=O)O)c(NC(=O)Nc2ccc(C(=O)N[C@H](Cc3ccccc3)[C@@H](O)C(=O)O)cc2)s1
• InChI: InChI=1S/C24H23N3O7S/c1-13-11-17(22(30)31)21(35-13)27-24(34)25-16-9-7-15(8-10-16)20(29)26-18(19(28)23(32)33)12-14-5-3-2-4-6-14/h2-11,18-19,28H,12H2,1H3,(H,26,29)(H,30,31)(H,32,33)(H2,25,27,34)/t18-,19-/m1/s1
• InChIKey: JLGDTALBXPPXEG-RTBURBONSA-N
• XLogP: 3.19
• TPSA: 165.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.53
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamoylamino]-5-methylthiophene-3-carboxylic acid?

The IUPAC name of 2-[[4-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamoylamino]-5-methylthiophene-3-carboxylic acid (CID 71074223) is 2-[[4-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamoylamino]-5-methylthiophene-3-carboxylic acid.

What is the SMILES notation for 2-[[4-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamoylamino]-5-methylthiophene-3-carboxylic acid?

The canonical SMILES for 2-[[4-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamoylamino]-5-methylthiophene-3-carboxylic acid is Cc1cc(C(=O)O)c(NC(=O)Nc2ccc(C(=O)N[C@H](Cc3ccccc3)[C@@H](O)C(=O)O)cc2)s1.

What is the InChIKey of 2-[[4-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamoylamino]-5-methylthiophene-3-carboxylic acid?

The InChIKey is JLGDTALBXPPXEG-RTBURBONSA-N. The full InChI is InChI=1S/C24H23N3O7S/c1-13-11-17(22(30)31)21(35-13)27-24(34)25-16-9-7-15(8-10-16)20(29)26-18(19(28)23(32)33)12-14-5-3-2-4-6-14/h2-11,18-19,28H,12H2,1H3,(H,26,29)(H,30,31)(H,32,33)(H2,25,27,34)/t18-,19-/m1/s1.

What are the key properties of 2-[[4-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamoylamino]-5-methylthiophene-3-carboxylic acid?

2-[[4-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamoylamino]-5-methylthiophene-3-carboxylic acid has a molecular weight of 497.53 g/mol, XLogP of 3.19, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamoylamino]-5-methylthiophene-3-carboxylic acid is sourced from PubChem (CID 71074223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).