(2S)-2-[[[(1S)-1-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid

C21H31N4O5P — CID 24827912

About (2S)-2-[[[(1S)-1-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid

(2S)-2-[[[(1S)-1-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid (PubChem CID 24827912) has the molecular formula C21H31N4O5P and a molecular weight of 450.48 g/mol. Its IUPAC name is (2S)-2-[[[(1S)-1-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[[(1S)-1-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid
• PubChem CID: 24827912
• Molecular Formula: C21H31N4O5P
• Molecular Weight: 450.48 g/mol
• Exact Mass: 450.20
• IUPAC Name: (2S)-2-[[[(1S)-1-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid
• SMILES: CC(C)C[C@@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C21H31N4O5P/c1-14(2)8-19(25-20(26)18(22)10-17-11-23-13-24-17)31(29,30)12-16(21(27)28)9-15-6-4-3-5-7-15/h3-7,11,13-14,16,18-19H,8-10,12,22H2,1-2H3,(H,23,24)(H,25,26)(H,27,28)(H,29,30)/t16-,18+,19+/m1/s1
• InChIKey: YVBHDQGVYUZOEX-NEWSRXKRSA-N
• XLogP: 1.98
• TPSA: 158.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.48
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(1S)-1-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[[(1S)-1-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid (CID 24827912) is (2S)-2-[[[(1S)-1-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[[(1S)-1-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[[(1S)-1-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid is CC(C)C[C@@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)O.

What is the InChIKey of (2S)-2-[[[(1S)-1-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid?

The InChIKey is YVBHDQGVYUZOEX-NEWSRXKRSA-N. The full InChI is InChI=1S/C21H31N4O5P/c1-14(2)8-19(25-20(26)18(22)10-17-11-23-13-24-17)31(29,30)12-16(21(27)28)9-15-6-4-3-5-7-15/h3-7,11,13-14,16,18-19H,8-10,12,22H2,1-2H3,(H,23,24)(H,25,26)(H,27,28)(H,29,30)/t16-,18+,19+/m1/s1.

What are the key properties of (2S)-2-[[[(1S)-1-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid?

(2S)-2-[[[(1S)-1-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid has a molecular weight of 450.48 g/mol, XLogP of 1.98, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[[(1S)-1-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid is sourced from PubChem (CID 24827912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).