(2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyldodecanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]propanoic acid

C35H53N3O6 — CID 11467633

About (2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyldodecanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyldodecanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]propanoic acid (PubChem CID 11467633) has the molecular formula C35H53N3O6 and a molecular weight of 611.82 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyldodecanoyl]amino]-3-naphthalen-1-ylpropanoyl]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-naphthalen-1-ylpropanoyl]amino]propanoic acid
• PubChem CID: 11467633
• Molecular Formula: C35H53N3O6
• Molecular Weight: 611.82 g/mol
• Exact Mass: 611.39
• IUPAC Name: (2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyldodecanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]propanoic acid
• SMILES: CCCCCCCC[C@H](C)[C@H](CC(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](C)C(=O)O)OC(=O)[C@H](N)[C@@H](C)CC
• InChI: InChI=1S/C35H53N3O6/c1-6-8-9-10-11-12-16-24(4)30(44-35(43)32(36)23(3)7-2)22-31(39)38-29(33(40)37-25(5)34(41)42)21-27-19-15-18-26-17-13-14-20-28(26)27/h13-15,17-20,23-25,29-30,32H,6-12,16,21-22,36H2,1-5H3,(H,37,40)(H,38,39)(H,41,42)/t23-,24-,25-,29-,30-,32+/m0/s1
• InChIKey: FIFOHKGLMNEANY-LZMNFUABSA-N
• XLogP: 5.52
• TPSA: 147.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.82
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-naphthalen-1-ylpropanoyl]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-naphthalen-1-ylpropanoyl]amino]propanoic acid (CID 11467633) is (2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyldodecanoyl]amino]-3-naphthalen-1-ylpropanoyl]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-naphthalen-1-ylpropanoyl]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-naphthalen-1-ylpropanoyl]amino]propanoic acid is CCCCCCCC[C@H](C)[C@H](CC(=O)N[C@@H](Cc1cccc2ccccc12)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-naphthalen-1-ylpropanoyl]amino]propanoic acid?

The InChIKey is FIFOHKGLMNEANY-LZMNFUABSA-N. The full InChI is InChI=1S/C35H53N3O6/c1-6-8-9-10-11-12-16-24(4)30(44-35(43)32(36)23(3)7-2)22-31(39)38-29(33(40)37-25(5)34(41)42)21-27-19-15-18-26-17-13-14-20-28(26)27/h13-15,17-20,23-25,29-30,32H,6-12,16,21-22,36H2,1-5H3,(H,37,40)(H,38,39)(H,41,42)/t23-,24-,25-,29-,30-,32+/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-naphthalen-1-ylpropanoyl]amino]propanoic acid?

(2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyldodecanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]propanoic acid has a molecular weight of 611.82 g/mol, XLogP of 5.52, 20 rotatable bonds, 4 hydrogen bond donors, and 6 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-naphthalen-1-ylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 11467633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).