[2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3-methylpentanoate;[2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2,3-dimethylpentanoate;hydrochloride

C33H38Cl3N5O6S2 — CID 165022259

About [2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3-methylpentanoate;[2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2,3-dimethylpentanoate;hydrochloride

[2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3-methylpentanoate;[2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2,3-dimethylpentanoate;hydrochloride (PubChem CID 165022259) has the molecular formula C33H38Cl3N5O6S2 and a molecular weight of 771.19 g/mol. Its IUPAC name is [2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3-methylpentanoate;[2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2,3-dimethylpentanoate;hydrochloride.

Molecular Properties

• Compound Name: [2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3-methylpentanoate;[2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2,3-dimethylpentanoate;hydrochloride
• PubChem CID: 165022259
• Molecular Formula: C33H38Cl3N5O6S2
• Molecular Weight: 771.19 g/mol
• Exact Mass: 769.13
• IUPAC Name: [2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3-methylpentanoate;[2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2,3-dimethylpentanoate;hydrochloride
• SMILES: CCC(C)[C@H](C)C(=O)Oc1ccccc1C(=O)Nc1ncc(Cl)s1.CCC(C)[C@H](N)C(=O)Oc1ccccc1C(=O)Nc1ncc(Cl)s1.Cl
• InChI: InChI=1S/C17H19ClN2O3S.C16H18ClN3O3S.ClH/c1-4-10(2)11(3)16(22)23-13-8-6-5-7-12(13)15(21)20-17-19-9-14(18)24-17;1-3-9(2)13(18)15(22)23-11-7-5-4-6-10(11)14(21)20-16-19-8-12(17)24-16;/h5-11H,4H2,1-3H3,(H,19,20,21);4-9,13H,3,18H2,1-2H3,(H,19,20,21);1H/t10?,11-;9?,13-;/m00./s1
• InChIKey: NJZHKNQIXAWLML-RFHFHGANSA-N
• XLogP: 8.39
• TPSA: 162.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	771.19
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3-methylpentanoate;[2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2,3-dimethylpentanoate;hydrochloride?

The IUPAC name of [2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3-methylpentanoate;[2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2,3-dimethylpentanoate;hydrochloride (CID 165022259) is [2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3-methylpentanoate;[2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2,3-dimethylpentanoate;hydrochloride.

What is the SMILES notation for [2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3-methylpentanoate;[2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2,3-dimethylpentanoate;hydrochloride?

The canonical SMILES for [2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3-methylpentanoate;[2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2,3-dimethylpentanoate;hydrochloride is CCC(C)[C@H](C)C(=O)Oc1ccccc1C(=O)Nc1ncc(Cl)s1.CCC(C)[C@H](N)C(=O)Oc1ccccc1C(=O)Nc1ncc(Cl)s1.Cl.

What is the InChIKey of [2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3-methylpentanoate;[2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2,3-dimethylpentanoate;hydrochloride?

The InChIKey is NJZHKNQIXAWLML-RFHFHGANSA-N. The full InChI is InChI=1S/C17H19ClN2O3S.C16H18ClN3O3S.ClH/c1-4-10(2)11(3)16(22)23-13-8-6-5-7-12(13)15(21)20-17-19-9-14(18)24-17;1-3-9(2)13(18)15(22)23-11-7-5-4-6-10(11)14(21)20-16-19-8-12(17)24-16;/h5-11H,4H2,1-3H3,(H,19,20,21);4-9,13H,3,18H2,1-2H3,(H,19,20,21);1H/t10?,11-;9?,13-;/m00./s1.

What are the key properties of [2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3-methylpentanoate;[2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2,3-dimethylpentanoate;hydrochloride?

[2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3-methylpentanoate;[2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2,3-dimethylpentanoate;hydrochloride has a molecular weight of 771.19 g/mol, XLogP of 8.39, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3-methylpentanoate;[2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2,3-dimethylpentanoate;hydrochloride is sourced from PubChem (CID 165022259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).