(2S,4S)-2-(aminomethyl)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-methyl-1,2-thiazole-5-carbonyl)amino]pentanoic acid

C23H23ClFN3O3S — CID 118252268

About (2S,4S)-2-(aminomethyl)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-methyl-1,2-thiazole-5-carbonyl)amino]pentanoic acid

(2S,4S)-2-(aminomethyl)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-methyl-1,2-thiazole-5-carbonyl)amino]pentanoic acid (PubChem CID 118252268) has the molecular formula C23H23ClFN3O3S and a molecular weight of 475.97 g/mol. Its IUPAC name is (2S,4S)-2-(aminomethyl)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-methyl-1,2-thiazole-5-carbonyl)amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S,4S)-2-(aminomethyl)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-methyl-1,2-thiazole-5-carbonyl)amino]pentanoic acid
• PubChem CID: 118252268
• Molecular Formula: C23H23ClFN3O3S
• Molecular Weight: 475.97 g/mol
• Exact Mass: 475.11
• IUPAC Name: (2S,4S)-2-(aminomethyl)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-methyl-1,2-thiazole-5-carbonyl)amino]pentanoic acid
• SMILES: Cc1cc(C(=O)N[C@H](Cc2ccc(-c3cc(Cl)ccc3F)cc2)C[C@@H](CN)C(=O)O)sn1
• InChI: InChI=1S/C23H23ClFN3O3S/c1-13-8-21(32-28-13)22(29)27-18(10-16(12-26)23(30)31)9-14-2-4-15(5-3-14)19-11-17(24)6-7-20(19)25/h2-8,11,16,18H,9-10,12,26H2,1H3,(H,27,29)(H,30,31)/t16-,18+/m0/s1
• InChIKey: AZADHFUFSZWDOS-FUHWJXTLSA-N
• XLogP: 4.30
• TPSA: 105.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.97
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-(aminomethyl)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-methyl-1,2-thiazole-5-carbonyl)amino]pentanoic acid?

The IUPAC name of (2S,4S)-2-(aminomethyl)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-methyl-1,2-thiazole-5-carbonyl)amino]pentanoic acid (CID 118252268) is (2S,4S)-2-(aminomethyl)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-methyl-1,2-thiazole-5-carbonyl)amino]pentanoic acid.

What is the SMILES notation for (2S,4S)-2-(aminomethyl)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-methyl-1,2-thiazole-5-carbonyl)amino]pentanoic acid?

The canonical SMILES for (2S,4S)-2-(aminomethyl)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-methyl-1,2-thiazole-5-carbonyl)amino]pentanoic acid is Cc1cc(C(=O)N[C@H](Cc2ccc(-c3cc(Cl)ccc3F)cc2)C[C@@H](CN)C(=O)O)sn1.

What is the InChIKey of (2S,4S)-2-(aminomethyl)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-methyl-1,2-thiazole-5-carbonyl)amino]pentanoic acid?

The InChIKey is AZADHFUFSZWDOS-FUHWJXTLSA-N. The full InChI is InChI=1S/C23H23ClFN3O3S/c1-13-8-21(32-28-13)22(29)27-18(10-16(12-26)23(30)31)9-14-2-4-15(5-3-14)19-11-17(24)6-7-20(19)25/h2-8,11,16,18H,9-10,12,26H2,1H3,(H,27,29)(H,30,31)/t16-,18+/m0/s1.

What are the key properties of (2S,4S)-2-(aminomethyl)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-methyl-1,2-thiazole-5-carbonyl)amino]pentanoic acid?

(2S,4S)-2-(aminomethyl)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-methyl-1,2-thiazole-5-carbonyl)amino]pentanoic acid has a molecular weight of 475.97 g/mol, XLogP of 4.30, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-2-(aminomethyl)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-methyl-1,2-thiazole-5-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 118252268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).