(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]butanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C20H32N6O6S — CID 175697557

About (2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]butanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]butanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 175697557) has the molecular formula C20H32N6O6S and a molecular weight of 484.58 g/mol. Its IUPAC name is (2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]butanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]butanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 175697557
• Molecular Formula: C20H32N6O6S
• Molecular Weight: 484.58 g/mol
• Exact Mass: 484.21
• IUPAC Name: (2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]butanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: NCC[C@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C20H32N6O6S/c21-7-5-14(24-17(28)13(23)10-33)18(29)25-15(6-8-22)19(30)26-16(20(31)32)9-11-1-3-12(27)4-2-11/h1-4,13-16,27,33H,5-10,21-23H2,(H,24,28)(H,25,29)(H,26,30)(H,31,32)/t13-,14-,15-,16-/m0/s1
• InChIKey: WKNKROIDWUNQCQ-VGWMRTNUSA-N
• XLogP: -2.57
• TPSA: 222.89 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.58
LogP ≤ 5	-2.57
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]butanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]butanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 175697557) is (2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]butanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]butanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]butanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is NCC[C@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]butanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is WKNKROIDWUNQCQ-VGWMRTNUSA-N. The full InChI is InChI=1S/C20H32N6O6S/c21-7-5-14(24-17(28)13(23)10-33)18(29)25-15(6-8-22)19(30)26-16(20(31)32)9-11-1-3-12(27)4-2-11/h1-4,13-16,27,33H,5-10,21-23H2,(H,24,28)(H,25,29)(H,26,30)(H,31,32)/t13-,14-,15-,16-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]butanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]butanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 484.58 g/mol, XLogP of -2.57, 14 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]butanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 175697557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).