4-[(2S,4S)-2-[[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-4-[(2-methylsulfanylacetyl)amino]piperidin-1-yl]-4-oxobutanoate

C22H28FN4O6S- — CID 7134585

About 4-[(2S,4S)-2-[[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-4-[(2-methylsulfanylacetyl)amino]piperidin-1-yl]-4-oxobutanoate

4-[(2S,4S)-2-[[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-4-[(2-methylsulfanylacetyl)amino]piperidin-1-yl]-4-oxobutanoate (PubChem CID 7134585) has the molecular formula C22H28FN4O6S- and a molecular weight of 495.55 g/mol. Its IUPAC name is 4-[(2S,4S)-2-[[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-4-[(2-methylsulfanylacetyl)amino]piperidin-1-yl]-4-oxobutanoate.

Molecular Properties

• Compound Name: 4-[(2S,4S)-2-[[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-4-[(2-methylsulfanylacetyl)amino]piperidin-1-yl]-4-oxobutanoate
• PubChem CID: 7134585
• Molecular Formula: C22H28FN4O6S-
• Molecular Weight: 495.55 g/mol
• Exact Mass: 495.17
• IUPAC Name: 4-[(2S,4S)-2-[[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-4-[(2-methylsulfanylacetyl)amino]piperidin-1-yl]-4-oxobutanoate
• SMILES: CSCC(=O)N[C@H]1CCN(C(=O)CCC(=O)[O-])[C@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C(N)=O)C1
• InChI: InChI=1S/C22H29FN4O6S/c1-34-12-18(28)25-15-8-9-27(19(29)6-7-20(30)31)17(11-15)22(33)26-16(21(24)32)10-13-2-4-14(23)5-3-13/h2-5,15-17H,6-12H2,1H3,(H2,24,32)(H,25,28)(H,26,33)(H,30,31)/p-1/t15-,16-,17-/m0/s1
• InChIKey: AVTDHHUHPYCKPP-ULQDDVLXSA-M
• XLogP: -1.29
• TPSA: 161.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.55
LogP ≤ 5	-1.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4S)-2-[[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-4-[(2-methylsulfanylacetyl)amino]piperidin-1-yl]-4-oxobutanoate?

The IUPAC name of 4-[(2S,4S)-2-[[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-4-[(2-methylsulfanylacetyl)amino]piperidin-1-yl]-4-oxobutanoate (CID 7134585) is 4-[(2S,4S)-2-[[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-4-[(2-methylsulfanylacetyl)amino]piperidin-1-yl]-4-oxobutanoate.

What is the SMILES notation for 4-[(2S,4S)-2-[[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-4-[(2-methylsulfanylacetyl)amino]piperidin-1-yl]-4-oxobutanoate?

The canonical SMILES for 4-[(2S,4S)-2-[[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-4-[(2-methylsulfanylacetyl)amino]piperidin-1-yl]-4-oxobutanoate is CSCC(=O)N[C@H]1CCN(C(=O)CCC(=O)[O-])[C@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C(N)=O)C1.

What is the InChIKey of 4-[(2S,4S)-2-[[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-4-[(2-methylsulfanylacetyl)amino]piperidin-1-yl]-4-oxobutanoate?

The InChIKey is AVTDHHUHPYCKPP-ULQDDVLXSA-M. The full InChI is InChI=1S/C22H29FN4O6S/c1-34-12-18(28)25-15-8-9-27(19(29)6-7-20(30)31)17(11-15)22(33)26-16(21(24)32)10-13-2-4-14(23)5-3-13/h2-5,15-17H,6-12H2,1H3,(H2,24,32)(H,25,28)(H,26,33)(H,30,31)/p-1/t15-,16-,17-/m0/s1.

What are the key properties of 4-[(2S,4S)-2-[[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-4-[(2-methylsulfanylacetyl)amino]piperidin-1-yl]-4-oxobutanoate?

4-[(2S,4S)-2-[[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-4-[(2-methylsulfanylacetyl)amino]piperidin-1-yl]-4-oxobutanoate has a molecular weight of 495.55 g/mol, XLogP of -1.29, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,4S)-2-[[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-4-[(2-methylsulfanylacetyl)amino]piperidin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 7134585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).