2-[[(2S)-1-amino-3-[4-[3-(2-hydroxyethyl)-2-oxo-1,3-benzothiazol-6-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylic acid

C25H28N4O6S — CID 67268119

About 2-[[(2S)-1-amino-3-[4-[3-(2-hydroxyethyl)-2-oxo-1,3-benzothiazol-6-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylic acid

2-[[(2S)-1-amino-3-[4-[3-(2-hydroxyethyl)-2-oxo-1,3-benzothiazol-6-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylic acid (PubChem CID 67268119) has the molecular formula C25H28N4O6S and a molecular weight of 512.59 g/mol. Its IUPAC name is 2-[[(2S)-1-amino-3-[4-[3-(2-hydroxyethyl)-2-oxo-1,3-benzothiazol-6-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-1-amino-3-[4-[3-(2-hydroxyethyl)-2-oxo-1,3-benzothiazol-6-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylic acid
• PubChem CID: 67268119
• Molecular Formula: C25H28N4O6S
• Molecular Weight: 512.59 g/mol
• Exact Mass: 512.17
• IUPAC Name: 2-[[(2S)-1-amino-3-[4-[3-(2-hydroxyethyl)-2-oxo-1,3-benzothiazol-6-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylic acid
• SMILES: NC(=O)[C@H](Cc1ccc(-c2ccc3c(c2)sc(=O)n3CCO)cc1)NC(=O)C1CCCCN1C(=O)O
• InChI: InChI=1S/C25H28N4O6S/c26-22(31)18(27-23(32)20-3-1-2-10-28(20)24(33)34)13-15-4-6-16(7-5-15)17-8-9-19-21(14-17)36-25(35)29(19)11-12-30/h4-9,14,18,20,30H,1-3,10-13H2,(H2,26,31)(H,27,32)(H,33,34)/t18-,20?/m0/s1
• InChIKey: NKPFFOLLZDDPSA-LROBGIAVSA-N
• XLogP: 1.77
• TPSA: 154.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.59
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-amino-3-[4-[3-(2-hydroxyethyl)-2-oxo-1,3-benzothiazol-6-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylic acid?

The IUPAC name of 2-[[(2S)-1-amino-3-[4-[3-(2-hydroxyethyl)-2-oxo-1,3-benzothiazol-6-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylic acid (CID 67268119) is 2-[[(2S)-1-amino-3-[4-[3-(2-hydroxyethyl)-2-oxo-1,3-benzothiazol-6-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylic acid.

What is the SMILES notation for 2-[[(2S)-1-amino-3-[4-[3-(2-hydroxyethyl)-2-oxo-1,3-benzothiazol-6-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylic acid?

The canonical SMILES for 2-[[(2S)-1-amino-3-[4-[3-(2-hydroxyethyl)-2-oxo-1,3-benzothiazol-6-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylic acid is NC(=O)[C@H](Cc1ccc(-c2ccc3c(c2)sc(=O)n3CCO)cc1)NC(=O)C1CCCCN1C(=O)O.

What is the InChIKey of 2-[[(2S)-1-amino-3-[4-[3-(2-hydroxyethyl)-2-oxo-1,3-benzothiazol-6-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylic acid?

The InChIKey is NKPFFOLLZDDPSA-LROBGIAVSA-N. The full InChI is InChI=1S/C25H28N4O6S/c26-22(31)18(27-23(32)20-3-1-2-10-28(20)24(33)34)13-15-4-6-16(7-5-15)17-8-9-19-21(14-17)36-25(35)29(19)11-12-30/h4-9,14,18,20,30H,1-3,10-13H2,(H2,26,31)(H,27,32)(H,33,34)/t18-,20?/m0/s1.

What are the key properties of 2-[[(2S)-1-amino-3-[4-[3-(2-hydroxyethyl)-2-oxo-1,3-benzothiazol-6-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylic acid?

2-[[(2S)-1-amino-3-[4-[3-(2-hydroxyethyl)-2-oxo-1,3-benzothiazol-6-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylic acid has a molecular weight of 512.59 g/mol, XLogP of 1.77, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-1-amino-3-[4-[3-(2-hydroxyethyl)-2-oxo-1,3-benzothiazol-6-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 67268119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).