(2S)-2-[[(2R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]-3-phenylpropanoic acid

C21H31NO5 — CID 158096887

About (2S)-2-[[(2R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]-3-phenylpropanoic acid (PubChem CID 158096887) has the molecular formula C21H31NO5 and a molecular weight of 377.48 g/mol. Its IUPAC name is (2S)-2-[[(2R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 158096887
• Molecular Formula: C21H31NO5
• Molecular Weight: 377.48 g/mol
• Exact Mass: 377.22
• IUPAC Name: (2S)-2-[[(2R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]-3-phenylpropanoic acid
• SMILES: CC(C)C[C@H](CC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C21H31NO5/c1-14(2)11-16(13-18(23)27-21(3,4)5)19(24)22-17(20(25)26)12-15-9-7-6-8-10-15/h6-10,14,16-17H,11-13H2,1-5H3,(H,22,24)(H,25,26)/t16-,17+/m1/s1
• InChIKey: YANGGBNAFDVJLQ-SJORKVTESA-N
• XLogP: 3.19
• TPSA: 92.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.48
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[(2R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]-3-phenylpropanoic acid (CID 158096887) is (2S)-2-[[(2R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(2R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[(2R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]-3-phenylpropanoic acid is CC(C)C[C@H](CC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is YANGGBNAFDVJLQ-SJORKVTESA-N. The full InChI is InChI=1S/C21H31NO5/c1-14(2)11-16(13-18(23)27-21(3,4)5)19(24)22-17(20(25)26)12-15-9-7-6-8-10-15/h6-10,14,16-17H,11-13H2,1-5H3,(H,22,24)(H,25,26)/t16-,17+/m1/s1.

What are the key properties of (2S)-2-[[(2R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[(2R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 377.48 g/mol, XLogP of 3.19, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 158096887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).