(2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyldodecanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid

C31H51N3O7 — CID 11433150

About (2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyldodecanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyldodecanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid (PubChem CID 11433150) has the molecular formula C31H51N3O7 and a molecular weight of 577.76 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyldodecanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyldodecanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
• PubChem CID: 11433150
• Molecular Formula: C31H51N3O7
• Molecular Weight: 577.76 g/mol
• Exact Mass: 577.37
• IUPAC Name: (2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyldodecanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
• SMILES: CCCCCCCC[C@H](C)[C@H](CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O)OC(=O)[C@H](N)[C@@H](C)CC
• InChI: InChI=1S/C31H51N3O7/c1-6-8-9-10-11-12-13-21(4)26(41-31(40)28(32)20(3)7-2)19-27(36)34-25(29(37)33-22(5)30(38)39)18-23-14-16-24(35)17-15-23/h14-17,20-22,25-26,28,35H,6-13,18-19,32H2,1-5H3,(H,33,37)(H,34,36)(H,38,39)/t20-,21-,22-,25-,26-,28+/m0/s1
• InChIKey: JEULBMFKNZDDTK-ZZROPKKFSA-N
• XLogP: 4.07
• TPSA: 168.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.76
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyldodecanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyldodecanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid (CID 11433150) is (2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyldodecanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyldodecanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyldodecanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid is CCCCCCCC[C@H](C)[C@H](CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O)OC(=O)[C@H](N)[C@@H](C)CC.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyldodecanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid?

The InChIKey is JEULBMFKNZDDTK-ZZROPKKFSA-N. The full InChI is InChI=1S/C31H51N3O7/c1-6-8-9-10-11-12-13-21(4)26(41-31(40)28(32)20(3)7-2)19-27(36)34-25(29(37)33-22(5)30(38)39)18-23-14-16-24(35)17-15-23/h14-17,20-22,25-26,28,35H,6-13,18-19,32H2,1-5H3,(H,33,37)(H,34,36)(H,38,39)/t20-,21-,22-,25-,26-,28+/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyldodecanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid?

(2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyldodecanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid has a molecular weight of 577.76 g/mol, XLogP of 4.07, 20 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyldodecanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid is sourced from PubChem (CID 11433150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).