(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid

C23H34N4O8S — CID 100916577

About (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid (PubChem CID 100916577) has the molecular formula C23H34N4O8S and a molecular weight of 526.61 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid
• PubChem CID: 100916577
• Molecular Formula: C23H34N4O8S
• Molecular Weight: 526.61 g/mol
• Exact Mass: 526.21
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid
• SMILES: C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](CS)Cc1ccccc1)[C@@H](C)O)C(=O)O
• InChI: InChI=1S/C23H34N4O8S/c1-12(24-20(31)16(11-36)9-15-7-5-4-6-8-15)19(30)27-18(14(3)29)22(33)26-17(10-28)21(32)25-13(2)23(34)35/h4-8,12-14,16-18,28-29,36H,9-11H2,1-3H3,(H,24,31)(H,25,32)(H,26,33)(H,27,30)(H,34,35)/t12-,13-,14+,16+,17-,18-/m0/s1
• InChIKey: KAUUEAHVMDQELQ-ZGQVBVAJSA-N
• XLogP: -1.79
• TPSA: 194.16 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.61
LogP ≤ 5	-1.79
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid (CID 100916577) is (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid is C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](CS)Cc1ccccc1)[C@@H](C)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid?

The InChIKey is KAUUEAHVMDQELQ-ZGQVBVAJSA-N. The full InChI is InChI=1S/C23H34N4O8S/c1-12(24-20(31)16(11-36)9-15-7-5-4-6-8-15)19(30)27-18(14(3)29)22(33)26-17(10-28)21(32)25-13(2)23(34)35/h4-8,12-14,16-18,28-29,36H,9-11H2,1-3H3,(H,24,31)(H,25,32)(H,26,33)(H,27,30)(H,34,35)/t12-,13-,14+,16+,17-,18-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid?

(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid has a molecular weight of 526.61 g/mol, XLogP of -1.79, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid is sourced from PubChem (CID 100916577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).