(2S)-2-[[(2S)-2-[[[(R)-amino(phenyl)methyl]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]-3-hydroxybutanoic acid

C27H31N2O6P — CID 10817229

About (2S)-2-[[(2S)-2-[[[(R)-amino(phenyl)methyl]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]-3-hydroxybutanoic acid

(2S)-2-[[(2S)-2-[[[(R)-amino(phenyl)methyl]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 10817229) has the molecular formula C27H31N2O6P and a molecular weight of 510.53 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[[(R)-amino(phenyl)methyl]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[[(R)-amino(phenyl)methyl]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 10817229
• Molecular Formula: C27H31N2O6P
• Molecular Weight: 510.53 g/mol
• Exact Mass: 510.19
• IUPAC Name: (2S)-2-[[(2S)-2-[[[(R)-amino(phenyl)methyl]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]-3-hydroxybutanoic acid
• SMILES: CC(O)[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)CP(=O)(O)[C@@H](N)c1ccccc1)C(=O)O
• InChI: InChI=1S/C27H31N2O6P/c1-18(30)24(27(32)33)29-26(31)23(17-36(34,35)25(28)22-10-6-3-7-11-22)16-19-12-14-21(15-13-19)20-8-4-2-5-9-20/h2-15,18,23-25,30H,16-17,28H2,1H3,(H,29,31)(H,32,33)(H,34,35)/t18?,23-,24+,25-/m1/s1
• InChIKey: YMIFJBDRVZYAMT-DNKJSPPKSA-N
• XLogP: 3.39
• TPSA: 149.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.53
LogP ≤ 5	3.39
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-[[(2S)-2-[[[(R)-amino(phenyl)methyl]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]-3-hydroxybutanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[[(R)-amino(phenyl)methyl]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]-3-hydroxybutanoic acid (CID 10817229) is (2S)-2-[[(2S)-2-[[[(R)-amino(phenyl)methyl]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]-3-hydroxybutanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[[(R)-amino(phenyl)methyl]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]-3-hydroxybutanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[[(R)-amino(phenyl)methyl]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]-3-hydroxybutanoic acid is CC(O)[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)CP(=O)(O)[C@@H](N)c1ccccc1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[[(R)-amino(phenyl)methyl]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]-3-hydroxybutanoic acid?

The InChIKey is YMIFJBDRVZYAMT-DNKJSPPKSA-N. The full InChI is InChI=1S/C27H31N2O6P/c1-18(30)24(27(32)33)29-26(31)23(17-36(34,35)25(28)22-10-6-3-7-11-22)16-19-12-14-21(15-13-19)20-8-4-2-5-9-20/h2-15,18,23-25,30H,16-17,28H2,1H3,(H,29,31)(H,32,33)(H,34,35)/t18?,23-,24+,25-/m1/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[[(R)-amino(phenyl)methyl]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]-3-hydroxybutanoic acid?

(2S)-2-[[(2S)-2-[[[(R)-amino(phenyl)methyl]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 510.53 g/mol, XLogP of 3.39, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[[(R)-amino(phenyl)methyl]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 10817229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).