(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanyl-N-(3-phenylpropyl)butanamide;hydrate;hydrochloride

C23H34ClN3O4S — CID 70511677

About (2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanyl-N-(3-phenylpropyl)butanamide;hydrate;hydrochloride

(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanyl-N-(3-phenylpropyl)butanamide;hydrate;hydrochloride (PubChem CID 70511677) has the molecular formula C23H34ClN3O4S and a molecular weight of 484.06 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanyl-N-(3-phenylpropyl)butanamide;hydrate;hydrochloride.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanyl-N-(3-phenylpropyl)butanamide;hydrate;hydrochloride
• PubChem CID: 70511677
• Molecular Formula: C23H34ClN3O4S
• Molecular Weight: 484.06 g/mol
• Exact Mass: 483.20
• IUPAC Name: (2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanyl-N-(3-phenylpropyl)butanamide;hydrate;hydrochloride
• SMILES: CSCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCCCc1ccccc1.Cl.O
• InChI: InChI=1S/C23H31N3O3S.ClH.H2O/c1-30-15-13-21(23(29)25-14-5-8-17-6-3-2-4-7-17)26-22(28)20(24)16-18-9-11-19(27)12-10-18;;/h2-4,6-7,9-12,20-21,27H,5,8,13-16,24H2,1H3,(H,25,29)(H,26,28);1H;1H2/t20-,21+;;/m0../s1
• InChIKey: UYFXKPILUZDWME-DDZPGPNZSA-N
• XLogP: 1.85
• TPSA: 135.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.06
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanyl-N-(3-phenylpropyl)butanamide;hydrate;hydrochloride?

The IUPAC name of (2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanyl-N-(3-phenylpropyl)butanamide;hydrate;hydrochloride (CID 70511677) is (2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanyl-N-(3-phenylpropyl)butanamide;hydrate;hydrochloride.

What is the SMILES notation for (2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanyl-N-(3-phenylpropyl)butanamide;hydrate;hydrochloride?

The canonical SMILES for (2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanyl-N-(3-phenylpropyl)butanamide;hydrate;hydrochloride is CSCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCCCc1ccccc1.Cl.O.

What is the InChIKey of (2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanyl-N-(3-phenylpropyl)butanamide;hydrate;hydrochloride?

The InChIKey is UYFXKPILUZDWME-DDZPGPNZSA-N. The full InChI is InChI=1S/C23H31N3O3S.ClH.H2O/c1-30-15-13-21(23(29)25-14-5-8-17-6-3-2-4-7-17)26-22(28)20(24)16-18-9-11-19(27)12-10-18;;/h2-4,6-7,9-12,20-21,27H,5,8,13-16,24H2,1H3,(H,25,29)(H,26,28);1H;1H2/t20-,21+;;/m0../s1.

What are the key properties of (2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanyl-N-(3-phenylpropyl)butanamide;hydrate;hydrochloride?

(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanyl-N-(3-phenylpropyl)butanamide;hydrate;hydrochloride has a molecular weight of 484.06 g/mol, XLogP of 1.85, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanyl-N-(3-phenylpropyl)butanamide;hydrate;hydrochloride is sourced from PubChem (CID 70511677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).