(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]-3-methylbutanoyl]amino]propanoic acid

C31H36N4O5 — CID 175899058

About (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]-3-methylbutanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]-3-methylbutanoyl]amino]propanoic acid (PubChem CID 175899058) has the molecular formula C31H36N4O5 and a molecular weight of 544.65 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]-3-methylbutanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]-3-methylbutanoyl]amino]propanoic acid
• PubChem CID: 175899058
• Molecular Formula: C31H36N4O5
• Molecular Weight: 544.65 g/mol
• Exact Mass: 544.27
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]-3-methylbutanoyl]amino]propanoic acid
• SMILES: CC(C)[C@H](NC(=O)[C@@H](N)CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@@H](C)C(=O)O
• InChI: InChI=1S/C31H36N4O5/c1-20(2)27(29(38)33-21(3)30(39)40)34-28(37)25(32)19-26(36)35-31(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24/h4-18,20-21,25,27H,19,32H2,1-3H3,(H,33,38)(H,34,37)(H,35,36)(H,39,40)/t21-,25-,27-/m0/s1
• InChIKey: ZVADLTDYYZALLV-NOOLENRPSA-N
• XLogP: 2.54
• TPSA: 150.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.65
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]-3-methylbutanoyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]-3-methylbutanoyl]amino]propanoic acid (CID 175899058) is (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]-3-methylbutanoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]-3-methylbutanoyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]-3-methylbutanoyl]amino]propanoic acid is CC(C)[C@H](NC(=O)[C@@H](N)CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@@H](C)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]-3-methylbutanoyl]amino]propanoic acid?

The InChIKey is ZVADLTDYYZALLV-NOOLENRPSA-N. The full InChI is InChI=1S/C31H36N4O5/c1-20(2)27(29(38)33-21(3)30(39)40)34-28(37)25(32)19-26(36)35-31(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24/h4-18,20-21,25,27H,19,32H2,1-3H3,(H,33,38)(H,34,37)(H,35,36)(H,39,40)/t21-,25-,27-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]-3-methylbutanoyl]amino]propanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]-3-methylbutanoyl]amino]propanoic acid has a molecular weight of 544.65 g/mol, XLogP of 2.54, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]-3-methylbutanoyl]amino]propanoic acid is sourced from PubChem (CID 175899058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).