(2S)-2-[[[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenoxy]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid

C30H47N2O6P — CID 130300869

About (2S)-2-[[[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenoxy]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid

(2S)-2-[[[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenoxy]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid (PubChem CID 130300869) has the molecular formula C30H47N2O6P and a molecular weight of 562.69 g/mol. Its IUPAC name is (2S)-2-[[[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenoxy]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenoxy]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid
• PubChem CID: 130300869
• Molecular Formula: C30H47N2O6P
• Molecular Weight: 562.69 g/mol
• Exact Mass: 562.32
• IUPAC Name: (2S)-2-[[[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenoxy]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid
• SMILES: COCP(=O)(N[C@](C)(C(=O)O)C(C)C)Oc1ccc(CO)cc1[C@H](CCN(C(C)C)C(C)C)c1ccccc1
• InChI: InChI=1S/C30H47N2O6P/c1-21(2)30(7,29(34)35)31-39(36,20-37-8)38-28-15-14-24(19-33)18-27(28)26(25-12-10-9-11-13-25)16-17-32(22(3)4)23(5)6/h9-15,18,21-23,26,33H,16-17,19-20H2,1-8H3,(H,31,36)(H,34,35)/t26-,30+,39?/m1/s1
• InChIKey: VTXMWVLEPSASMH-XNKSJBPVSA-N
• XLogP: 6.08
• TPSA: 108.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.69
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenoxy]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid?

The IUPAC name of (2S)-2-[[[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenoxy]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid (CID 130300869) is (2S)-2-[[[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenoxy]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid.

What is the SMILES notation for (2S)-2-[[[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenoxy]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid?

The canonical SMILES for (2S)-2-[[[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenoxy]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid is COCP(=O)(N[C@](C)(C(=O)O)C(C)C)Oc1ccc(CO)cc1[C@H](CCN(C(C)C)C(C)C)c1ccccc1.

What is the InChIKey of (2S)-2-[[[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenoxy]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid?

The InChIKey is VTXMWVLEPSASMH-XNKSJBPVSA-N. The full InChI is InChI=1S/C30H47N2O6P/c1-21(2)30(7,29(34)35)31-39(36,20-37-8)38-28-15-14-24(19-33)18-27(28)26(25-12-10-9-11-13-25)16-17-32(22(3)4)23(5)6/h9-15,18,21-23,26,33H,16-17,19-20H2,1-8H3,(H,31,36)(H,34,35)/t26-,30+,39?/m1/s1.

What are the key properties of (2S)-2-[[[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenoxy]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid?

(2S)-2-[[[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenoxy]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid has a molecular weight of 562.69 g/mol, XLogP of 6.08, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenoxy]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid is sourced from PubChem (CID 130300869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).