(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(3-fluorophenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid

C19H28FN3O4S2 — CID 6480966

About (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(3-fluorophenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(3-fluorophenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 6480966) has the molecular formula C19H28FN3O4S2 and a molecular weight of 445.58 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(3-fluorophenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(3-fluorophenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 6480966
• Molecular Formula: C19H28FN3O4S2
• Molecular Weight: 445.58 g/mol
• Exact Mass: 445.15
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(3-fluorophenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCC[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)Cc1cccc(F)c1)C(=O)O
• InChI: InChI=1S/C19H28FN3O4S2/c1-28-8-6-15(18(25)23-16(19(26)27)7-9-29-2)22-17(24)14(21)11-12-4-3-5-13(20)10-12/h3-5,10,14-16H,6-9,11,21H2,1-2H3,(H,22,24)(H,23,25)(H,26,27)/t14-,15-,16-/m0/s1
• InChIKey: MKWZVPYAIKDALZ-JYJNAYRXSA-N
• XLogP: 1.26
• TPSA: 121.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.58
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(3-fluorophenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(3-fluorophenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid (CID 6480966) is (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(3-fluorophenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(3-fluorophenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(3-fluorophenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)Cc1cccc(F)c1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(3-fluorophenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is MKWZVPYAIKDALZ-JYJNAYRXSA-N. The full InChI is InChI=1S/C19H28FN3O4S2/c1-28-8-6-15(18(25)23-16(19(26)27)7-9-29-2)22-17(24)14(21)11-12-4-3-5-13(20)10-12/h3-5,10,14-16H,6-9,11,21H2,1-2H3,(H,22,24)(H,23,25)(H,26,27)/t14-,15-,16-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(3-fluorophenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(3-fluorophenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 445.58 g/mol, XLogP of 1.26, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(3-fluorophenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 6480966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).