[4-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[[(1S)-1,2-dicarboxyethyl]amino]-3-oxopropyl]phenoxy]-trihydroxyphosphanium

C19H29N3O10P+ — CID 78225651

About [4-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[[(1S)-1,2-dicarboxyethyl]amino]-3-oxopropyl]phenoxy]-trihydroxyphosphanium

[4-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[[(1S)-1,2-dicarboxyethyl]amino]-3-oxopropyl]phenoxy]-trihydroxyphosphanium (PubChem CID 78225651) has the molecular formula C19H29N3O10P+ and a molecular weight of 490.43 g/mol. Its IUPAC name is [4-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[[(1S)-1,2-dicarboxyethyl]amino]-3-oxopropyl]phenoxy]-trihydroxyphosphanium.

Molecular Properties

• Compound Name: [4-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[[(1S)-1,2-dicarboxyethyl]amino]-3-oxopropyl]phenoxy]-trihydroxyphosphanium
• PubChem CID: 78225651
• Molecular Formula: C19H29N3O10P+
• Molecular Weight: 490.43 g/mol
• Exact Mass: 490.16
• IUPAC Name: [4-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[[(1S)-1,2-dicarboxyethyl]amino]-3-oxopropyl]phenoxy]-trihydroxyphosphanium
• SMILES: CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccc(O[P+](O)(O)O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)O
• InChI: InChI=1S/C19H28N3O10P/c1-10(2)7-13(20)17(25)21-14(18(26)22-15(19(27)28)9-16(23)24)8-11-3-5-12(6-4-11)32-33(29,30)31/h3-6,10,13-15,29-31H,7-9,20H2,1-2H3,(H3-,21,22,23,24,25,26,27,28)/p+1/t13-,14-,15-/m0/s1
• InChIKey: BCNYQZALUSEEGG-KKUMJFAQSA-O
• XLogP: -0.84
• TPSA: 228.74 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.43
LogP ≤ 5	-0.84
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[[(1S)-1,2-dicarboxyethyl]amino]-3-oxopropyl]phenoxy]-trihydroxyphosphanium?

The IUPAC name of [4-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[[(1S)-1,2-dicarboxyethyl]amino]-3-oxopropyl]phenoxy]-trihydroxyphosphanium (CID 78225651) is [4-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[[(1S)-1,2-dicarboxyethyl]amino]-3-oxopropyl]phenoxy]-trihydroxyphosphanium.

What is the SMILES notation for [4-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[[(1S)-1,2-dicarboxyethyl]amino]-3-oxopropyl]phenoxy]-trihydroxyphosphanium?

The canonical SMILES for [4-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[[(1S)-1,2-dicarboxyethyl]amino]-3-oxopropyl]phenoxy]-trihydroxyphosphanium is CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccc(O[P+](O)(O)O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)O.

What is the InChIKey of [4-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[[(1S)-1,2-dicarboxyethyl]amino]-3-oxopropyl]phenoxy]-trihydroxyphosphanium?

The InChIKey is BCNYQZALUSEEGG-KKUMJFAQSA-O. The full InChI is InChI=1S/C19H28N3O10P/c1-10(2)7-13(20)17(25)21-14(18(26)22-15(19(27)28)9-16(23)24)8-11-3-5-12(6-4-11)32-33(29,30)31/h3-6,10,13-15,29-31H,7-9,20H2,1-2H3,(H3-,21,22,23,24,25,26,27,28)/p+1/t13-,14-,15-/m0/s1.

What are the key properties of [4-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[[(1S)-1,2-dicarboxyethyl]amino]-3-oxopropyl]phenoxy]-trihydroxyphosphanium?

[4-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[[(1S)-1,2-dicarboxyethyl]amino]-3-oxopropyl]phenoxy]-trihydroxyphosphanium has a molecular weight of 490.43 g/mol, XLogP of -0.84, 13 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[[(1S)-1,2-dicarboxyethyl]amino]-3-oxopropyl]phenoxy]-trihydroxyphosphanium is sourced from PubChem (CID 78225651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).