(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-(2-methylsulfonylethoxycarbonylamino)-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid

C26H32N4O9S — CID 56612377

About (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-(2-methylsulfonylethoxycarbonylamino)-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-(2-methylsulfonylethoxycarbonylamino)-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 56612377) has the molecular formula C26H32N4O9S and a molecular weight of 576.63 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-(2-methylsulfonylethoxycarbonylamino)-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-(2-methylsulfonylethoxycarbonylamino)-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 56612377
• Molecular Formula: C26H32N4O9S
• Molecular Weight: 576.63 g/mol
• Exact Mass: 576.19
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-(2-methylsulfonylethoxycarbonylamino)-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
• SMILES: CS(=O)(=O)CCOC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C26H32N4O9S/c1-40(37,38)13-12-39-26(36)30-20(16-22(27)31)24(33)28-19(14-17-8-4-2-5-9-17)23(32)29-21(25(34)35)15-18-10-6-3-7-11-18/h2-11,19-21H,12-16H2,1H3,(H2,27,31)(H,28,33)(H,29,32)(H,30,36)(H,34,35)/t19-,20-,21-/m0/s1
• InChIKey: WYDSAQDWMZUDTR-ACRUOGEOSA-N
• XLogP: -0.46
• TPSA: 211.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.63
LogP ≤ 5	-0.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-(2-methylsulfonylethoxycarbonylamino)-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-(2-methylsulfonylethoxycarbonylamino)-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid (CID 56612377) is (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-(2-methylsulfonylethoxycarbonylamino)-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-(2-methylsulfonylethoxycarbonylamino)-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-(2-methylsulfonylethoxycarbonylamino)-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid is CS(=O)(=O)CCOC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-(2-methylsulfonylethoxycarbonylamino)-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is WYDSAQDWMZUDTR-ACRUOGEOSA-N. The full InChI is InChI=1S/C26H32N4O9S/c1-40(37,38)13-12-39-26(36)30-20(16-22(27)31)24(33)28-19(14-17-8-4-2-5-9-17)23(32)29-21(25(34)35)15-18-10-6-3-7-11-18/h2-11,19-21H,12-16H2,1H3,(H2,27,31)(H,28,33)(H,29,32)(H,30,36)(H,34,35)/t19-,20-,21-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-(2-methylsulfonylethoxycarbonylamino)-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-(2-methylsulfonylethoxycarbonylamino)-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 576.63 g/mol, XLogP of -0.46, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-(2-methylsulfonylethoxycarbonylamino)-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 56612377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).