(3S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[(2-amino-2-methylpropanoyl)amino]-4-oxobutanoic acid

C24H34N6O6S — CID 22796376

About (3S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[(2-amino-2-methylpropanoyl)amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[(2-amino-2-methylpropanoyl)amino]-4-oxobutanoic acid (PubChem CID 22796376) has the molecular formula C24H34N6O6S and a molecular weight of 534.64 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[(2-amino-2-methylpropanoyl)amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[(2-amino-2-methylpropanoyl)amino]-4-oxobutanoic acid
• PubChem CID: 22796376
• Molecular Formula: C24H34N6O6S
• Molecular Weight: 534.64 g/mol
• Exact Mass: 534.23
• IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[(2-amino-2-methylpropanoyl)amino]-4-oxobutanoic acid
• SMILES: CSCC[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)NC(=O)C(C)(C)N
• InChI: InChI=1S/C24H34N6O6S/c1-24(2,26)23(36)30-22(35)18(11-19(31)32)29-21(34)17(8-9-37-3)28-20(33)15(25)10-13-12-27-16-7-5-4-6-14(13)16/h4-7,12,15,17-18,27H,8-11,25-26H2,1-3H3,(H,28,33)(H,29,34)(H,31,32)(H,30,35,36)/t15-,17-,18-/m0/s1
• InChIKey: XGFIOSMYHSNRQW-SZMVWBNQSA-N
• XLogP: -0.38
• TPSA: 209.50 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.64
LogP ≤ 5	-0.38
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[(2-amino-2-methylpropanoyl)amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[(2-amino-2-methylpropanoyl)amino]-4-oxobutanoic acid (CID 22796376) is (3S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[(2-amino-2-methylpropanoyl)amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[(2-amino-2-methylpropanoyl)amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[(2-amino-2-methylpropanoyl)amino]-4-oxobutanoic acid is CSCC[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)NC(=O)C(C)(C)N.

What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[(2-amino-2-methylpropanoyl)amino]-4-oxobutanoic acid?

The InChIKey is XGFIOSMYHSNRQW-SZMVWBNQSA-N. The full InChI is InChI=1S/C24H34N6O6S/c1-24(2,26)23(36)30-22(35)18(11-19(31)32)29-21(34)17(8-9-37-3)28-20(33)15(25)10-13-12-27-16-7-5-4-6-14(13)16/h4-7,12,15,17-18,27H,8-11,25-26H2,1-3H3,(H,28,33)(H,29,34)(H,31,32)(H,30,35,36)/t15-,17-,18-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[(2-amino-2-methylpropanoyl)amino]-4-oxobutanoic acid?

(3S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[(2-amino-2-methylpropanoyl)amino]-4-oxobutanoic acid has a molecular weight of 534.64 g/mol, XLogP of -0.38, 13 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[(2-amino-2-methylpropanoyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 22796376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).