(3R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid

C24H34N4O8S — CID 87877568

About (3R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid

(3R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid (PubChem CID 87877568) has the molecular formula C24H34N4O8S and a molecular weight of 538.62 g/mol. Its IUPAC name is (3R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 87877568
• Molecular Formula: C24H34N4O8S
• Molecular Weight: 538.62 g/mol
• Exact Mass: 538.21
• IUPAC Name: (3R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
• SMILES: CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@H](CC=O)CC(=O)O
• InChI: InChI=1S/C24H34N4O8S/c1-14(22(34)27-17(8-10-29)13-21(32)33)25-23(35)19(9-11-37-3)28-24(36)20(26-15(2)30)12-16-4-6-18(31)7-5-16/h4-7,10,14,17,19-20,31H,8-9,11-13H2,1-3H3,(H,25,35)(H,26,30)(H,27,34)(H,28,36)(H,32,33)/t14-,17+,19-,20-/m0/s1
• InChIKey: YUPJCOFNVZIUMI-KTGNWYGMSA-N
• XLogP: -0.27
• TPSA: 191.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.62
LogP ≤ 5	-0.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (3R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid (CID 87877568) is (3R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (3R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (3R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid is CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@H](CC=O)CC(=O)O.

What is the InChIKey of (3R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid?

The InChIKey is YUPJCOFNVZIUMI-KTGNWYGMSA-N. The full InChI is InChI=1S/C24H34N4O8S/c1-14(22(34)27-17(8-10-29)13-21(32)33)25-23(35)19(9-11-37-3)28-24(36)20(26-15(2)30)12-16-4-6-18(31)7-5-16/h4-7,10,14,17,19-20,31H,8-9,11-13H2,1-3H3,(H,25,35)(H,26,30)(H,27,34)(H,28,36)(H,32,33)/t14-,17+,19-,20-/m0/s1.

What are the key properties of (3R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid?

(3R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 538.62 g/mol, XLogP of -0.27, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 87877568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).