[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-oxo-3-propan-2-yloxypropoxy]-[[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl]phosphinic acid

C19H34N5O9P — CID 24772858

About [(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-oxo-3-propan-2-yloxypropoxy]-[[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl]phosphinic acid

[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-oxo-3-propan-2-yloxypropoxy]-[[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl]phosphinic acid (PubChem CID 24772858) has the molecular formula C19H34N5O9P and a molecular weight of 507.48 g/mol. Its IUPAC name is [(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-oxo-3-propan-2-yloxypropoxy]-[[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl]phosphinic acid.

Molecular Properties

• Compound Name: [(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-oxo-3-propan-2-yloxypropoxy]-[[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl]phosphinic acid
• PubChem CID: 24772858
• Molecular Formula: C19H34N5O9P
• Molecular Weight: 507.48 g/mol
• Exact Mass: 507.21
• IUPAC Name: [(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-oxo-3-propan-2-yloxypropoxy]-[[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl]phosphinic acid
• SMILES: CC(C)OC(=O)[C@H](COP(=O)(O)CO[C@H](CO)Cn1ccc(N)nc1=O)NC(=O)[C@H](N)C(C)C
• InChI: InChI=1S/C19H34N5O9P/c1-11(2)16(21)17(26)22-14(18(27)33-12(3)4)9-32-34(29,30)10-31-13(8-25)7-24-6-5-15(20)23-19(24)28/h5-6,11-14,16,25H,7-10,21H2,1-4H3,(H,22,26)(H,29,30)(H2,20,23,28)/t13-,14-,16+/m0/s1
• InChIKey: NZEICHJSZPTPGF-OFQRWUPVSA-N
• XLogP: -1.22
• TPSA: 218.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.48
LogP ≤ 5	-1.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-oxo-3-propan-2-yloxypropoxy]-[[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl]phosphinic acid?

The IUPAC name of [(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-oxo-3-propan-2-yloxypropoxy]-[[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl]phosphinic acid (CID 24772858) is [(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-oxo-3-propan-2-yloxypropoxy]-[[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl]phosphinic acid.

What is the SMILES notation for [(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-oxo-3-propan-2-yloxypropoxy]-[[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl]phosphinic acid?

The canonical SMILES for [(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-oxo-3-propan-2-yloxypropoxy]-[[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl]phosphinic acid is CC(C)OC(=O)[C@H](COP(=O)(O)CO[C@H](CO)Cn1ccc(N)nc1=O)NC(=O)[C@H](N)C(C)C.

What is the InChIKey of [(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-oxo-3-propan-2-yloxypropoxy]-[[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl]phosphinic acid?

The InChIKey is NZEICHJSZPTPGF-OFQRWUPVSA-N. The full InChI is InChI=1S/C19H34N5O9P/c1-11(2)16(21)17(26)22-14(18(27)33-12(3)4)9-32-34(29,30)10-31-13(8-25)7-24-6-5-15(20)23-19(24)28/h5-6,11-14,16,25H,7-10,21H2,1-4H3,(H,22,26)(H,29,30)(H2,20,23,28)/t13-,14-,16+/m0/s1.

What are the key properties of [(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-oxo-3-propan-2-yloxypropoxy]-[[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl]phosphinic acid?

[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-oxo-3-propan-2-yloxypropoxy]-[[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl]phosphinic acid has a molecular weight of 507.48 g/mol, XLogP of -1.22, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-oxo-3-propan-2-yloxypropoxy]-[[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl]phosphinic acid is sourced from PubChem (CID 24772858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).