(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid

C24H34N4O9S — CID 67885918

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid (PubChem CID 67885918) has the molecular formula C24H34N4O9S and a molecular weight of 554.62 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
• PubChem CID: 67885918
• Molecular Formula: C24H34N4O9S
• Molecular Weight: 554.62 g/mol
• Exact Mass: 554.20
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
• SMILES: CSCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
• InChI: InChI=1S/C24H34N4O9S/c1-38-12-11-15(25)21(33)28-18(13-14-5-3-2-4-6-14)23(35)26-16(7-9-19(29)30)22(34)27-17(24(36)37)8-10-20(31)32/h2-6,15-18H,7-13,25H2,1H3,(H,26,35)(H,27,34)(H,28,33)(H,29,30)(H,31,32)(H,36,37)/t15-,16-,17-,18-/m0/s1
• InChIKey: RUUVHMRFYGZGAD-XSLAGTTESA-N
• XLogP: -0.42
• TPSA: 225.22 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.62
LogP ≤ 5	-0.42
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid (CID 67885918) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid is CSCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid?

The InChIKey is RUUVHMRFYGZGAD-XSLAGTTESA-N. The full InChI is InChI=1S/C24H34N4O9S/c1-38-12-11-15(25)21(33)28-18(13-14-5-3-2-4-6-14)23(35)26-16(7-9-19(29)30)22(34)27-17(24(36)37)8-10-20(31)32/h2-6,15-18H,7-13,25H2,1H3,(H,26,35)(H,27,34)(H,28,33)(H,29,30)(H,31,32)(H,36,37)/t15-,16-,17-,18-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid has a molecular weight of 554.62 g/mol, XLogP of -0.42, 18 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid is sourced from PubChem (CID 67885918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).