(2R)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-(4,4,4-trifluoro-2-methyl-3-oxo-1-phenylbutyl)sulfanylpropan-2-yl]amino]-5-oxopentanoic acid

C21H26F3N3O7S — CID 24876487

About (2R)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-(4,4,4-trifluoro-2-methyl-3-oxo-1-phenylbutyl)sulfanylpropan-2-yl]amino]-5-oxopentanoic acid

(2R)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-(4,4,4-trifluoro-2-methyl-3-oxo-1-phenylbutyl)sulfanylpropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 24876487) has the molecular formula C21H26F3N3O7S and a molecular weight of 521.51 g/mol. Its IUPAC name is (2R)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-(4,4,4-trifluoro-2-methyl-3-oxo-1-phenylbutyl)sulfanylpropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2R)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-(4,4,4-trifluoro-2-methyl-3-oxo-1-phenylbutyl)sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 24876487
• Molecular Formula: C21H26F3N3O7S
• Molecular Weight: 521.51 g/mol
• Exact Mass: 521.14
• IUPAC Name: (2R)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-(4,4,4-trifluoro-2-methyl-3-oxo-1-phenylbutyl)sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(C(=O)C(F)(F)F)C(SC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)c1ccccc1
• InChI: InChI=1S/C21H26F3N3O7S/c1-11(18(31)21(22,23)24)17(12-5-3-2-4-6-12)35-10-14(19(32)26-9-16(29)30)27-15(28)8-7-13(25)20(33)34/h2-6,11,13-14,17H,7-10,25H2,1H3,(H,26,32)(H,27,28)(H,29,30)(H,33,34)/t11?,13-,14+,17?/m1/s1
• InChIKey: YKJWYIARDSGYJV-AYOMXYJGSA-N
• XLogP: 1.11
• TPSA: 175.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.51
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-(4,4,4-trifluoro-2-methyl-3-oxo-1-phenylbutyl)sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (2R)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-(4,4,4-trifluoro-2-methyl-3-oxo-1-phenylbutyl)sulfanylpropan-2-yl]amino]-5-oxopentanoic acid (CID 24876487) is (2R)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-(4,4,4-trifluoro-2-methyl-3-oxo-1-phenylbutyl)sulfanylpropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2R)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-(4,4,4-trifluoro-2-methyl-3-oxo-1-phenylbutyl)sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2R)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-(4,4,4-trifluoro-2-methyl-3-oxo-1-phenylbutyl)sulfanylpropan-2-yl]amino]-5-oxopentanoic acid is CC(C(=O)C(F)(F)F)C(SC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)c1ccccc1.

What is the InChIKey of (2R)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-(4,4,4-trifluoro-2-methyl-3-oxo-1-phenylbutyl)sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is YKJWYIARDSGYJV-AYOMXYJGSA-N. The full InChI is InChI=1S/C21H26F3N3O7S/c1-11(18(31)21(22,23)24)17(12-5-3-2-4-6-12)35-10-14(19(32)26-9-16(29)30)27-15(28)8-7-13(25)20(33)34/h2-6,11,13-14,17H,7-10,25H2,1H3,(H,26,32)(H,27,28)(H,29,30)(H,33,34)/t11?,13-,14+,17?/m1/s1.

What are the key properties of (2R)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-(4,4,4-trifluoro-2-methyl-3-oxo-1-phenylbutyl)sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?

(2R)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-(4,4,4-trifluoro-2-methyl-3-oxo-1-phenylbutyl)sulfanylpropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 521.51 g/mol, XLogP of 1.11, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-(4,4,4-trifluoro-2-methyl-3-oxo-1-phenylbutyl)sulfanylpropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 24876487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).