2-benzyl-3-[(3S)-4-methoxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]sulfonylpropanoic acid

C21H31NO8S — CID 18659466

About 2-benzyl-3-[(3S)-4-methoxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]sulfonylpropanoic acid

2-benzyl-3-[(3S)-4-methoxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]sulfonylpropanoic acid (PubChem CID 18659466) has the molecular formula C21H31NO8S and a molecular weight of 457.55 g/mol. Its IUPAC name is 2-benzyl-3-[(3S)-4-methoxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]sulfonylpropanoic acid.

Molecular Properties

• Compound Name: 2-benzyl-3-[(3S)-4-methoxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]sulfonylpropanoic acid
• PubChem CID: 18659466
• Molecular Formula: C21H31NO8S
• Molecular Weight: 457.55 g/mol
• Exact Mass: 457.18
• IUPAC Name: 2-benzyl-3-[(3S)-4-methoxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]sulfonylpropanoic acid
• SMILES: COC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)(C)S(=O)(=O)CC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C21H31NO8S/c1-20(2,3)30-19(26)22-16(18(25)29-6)21(4,5)31(27,28)13-15(17(23)24)12-14-10-8-7-9-11-14/h7-11,15-16H,12-13H2,1-6H3,(H,22,26)(H,23,24)/t15?,16-/m0/s1
• InChIKey: PGKQDYGQPTZAKA-LYKKTTPLSA-N
• XLogP: 2.19
• TPSA: 136.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.55
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[(3S)-4-methoxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]sulfonylpropanoic acid?

The IUPAC name of 2-benzyl-3-[(3S)-4-methoxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]sulfonylpropanoic acid (CID 18659466) is 2-benzyl-3-[(3S)-4-methoxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]sulfonylpropanoic acid.

What is the SMILES notation for 2-benzyl-3-[(3S)-4-methoxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]sulfonylpropanoic acid?

The canonical SMILES for 2-benzyl-3-[(3S)-4-methoxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]sulfonylpropanoic acid is COC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)(C)S(=O)(=O)CC(Cc1ccccc1)C(=O)O.

What is the InChIKey of 2-benzyl-3-[(3S)-4-methoxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]sulfonylpropanoic acid?

The InChIKey is PGKQDYGQPTZAKA-LYKKTTPLSA-N. The full InChI is InChI=1S/C21H31NO8S/c1-20(2,3)30-19(26)22-16(18(25)29-6)21(4,5)31(27,28)13-15(17(23)24)12-14-10-8-7-9-11-14/h7-11,15-16H,12-13H2,1-6H3,(H,22,26)(H,23,24)/t15?,16-/m0/s1.

What are the key properties of 2-benzyl-3-[(3S)-4-methoxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]sulfonylpropanoic acid?

2-benzyl-3-[(3S)-4-methoxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]sulfonylpropanoic acid has a molecular weight of 457.55 g/mol, XLogP of 2.19, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-3-[(3S)-4-methoxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]sulfonylpropanoic acid is sourced from PubChem (CID 18659466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).