(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phosphonooxypropanoyl]amino]-6-(phosphonoamino)hexanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-4-methylpentanoic acid

C24H42N5O16P3 — CID 175847118

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phosphonooxypropanoyl]amino]-6-(phosphonoamino)hexanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phosphonooxypropanoyl]amino]-6-(phosphonoamino)hexanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-4-methylpentanoic acid (PubChem CID 175847118) has the molecular formula C24H42N5O16P3 and a molecular weight of 749.54 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phosphonooxypropanoyl]amino]-6-(phosphonoamino)hexanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phosphonooxypropanoyl]amino]-6-(phosphonoamino)hexanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 175847118
• Molecular Formula: C24H42N5O16P3
• Molecular Weight: 749.54 g/mol
• Exact Mass: 749.18
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phosphonooxypropanoyl]amino]-6-(phosphonoamino)hexanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@H](CCCCNP(=O)(O)O)NC(=O)[C@@H](N)COP(=O)(O)O)C(=O)O
• InChI: InChI=1S/C24H42N5O16P3/c1-14(2)11-20(24(33)34)29-23(32)19(12-15-6-8-16(9-7-15)45-48(41,42)43)28-22(31)18(5-3-4-10-26-46(35,36)37)27-21(30)17(25)13-44-47(38,39)40/h6-9,14,17-20H,3-5,10-13,25H2,1-2H3,(H,27,30)(H,28,31)(H,29,32)(H,33,34)(H2,38,39,40)(H2,41,42,43)(H3,26,35,36,37)/t17-,18-,19-,20-/m0/s1
• InChIKey: LLOAVNUEGPPTKK-MUGJNUQGSA-N
• XLogP: -1.43
• TPSA: 353.70 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.54
LogP ≤ 5	-1.43
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phosphonooxypropanoyl]amino]-6-(phosphonoamino)hexanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phosphonooxypropanoyl]amino]-6-(phosphonoamino)hexanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-4-methylpentanoic acid (CID 175847118) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phosphonooxypropanoyl]amino]-6-(phosphonoamino)hexanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phosphonooxypropanoyl]amino]-6-(phosphonoamino)hexanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phosphonooxypropanoyl]amino]-6-(phosphonoamino)hexanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@H](CCCCNP(=O)(O)O)NC(=O)[C@@H](N)COP(=O)(O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phosphonooxypropanoyl]amino]-6-(phosphonoamino)hexanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-4-methylpentanoic acid?

The InChIKey is LLOAVNUEGPPTKK-MUGJNUQGSA-N. The full InChI is InChI=1S/C24H42N5O16P3/c1-14(2)11-20(24(33)34)29-23(32)19(12-15-6-8-16(9-7-15)45-48(41,42)43)28-22(31)18(5-3-4-10-26-46(35,36)37)27-21(30)17(25)13-44-47(38,39)40/h6-9,14,17-20H,3-5,10-13,25H2,1-2H3,(H,27,30)(H,28,31)(H,29,32)(H,33,34)(H2,38,39,40)(H2,41,42,43)(H3,26,35,36,37)/t17-,18-,19-,20-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phosphonooxypropanoyl]amino]-6-(phosphonoamino)hexanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phosphonooxypropanoyl]amino]-6-(phosphonoamino)hexanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-4-methylpentanoic acid has a molecular weight of 749.54 g/mol, XLogP of -1.43, 22 rotatable bonds, 12 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phosphonooxypropanoyl]amino]-6-(phosphonoamino)hexanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 175847118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).