2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid

C23H31N5O8S — CID 19948264

About 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid

2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid (PubChem CID 19948264) has the molecular formula C23H31N5O8S and a molecular weight of 537.60 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
• PubChem CID: 19948264
• Molecular Formula: C23H31N5O8S
• Molecular Weight: 537.60 g/mol
• Exact Mass: 537.19
• IUPAC Name: 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
• SMILES: CSCCC(NC(=O)C(CO)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C23H31N5O8S/c1-37-7-6-16(21(33)27-17(23(35)36)9-19(30)31)26-22(34)18(11-29)28-20(32)14(24)8-12-10-25-15-5-3-2-4-13(12)15/h2-5,10,14,16-18,25,29H,6-9,11,24H2,1H3,(H,26,34)(H,27,33)(H,28,32)(H,30,31)(H,35,36)
• InChIKey: REKQKUJSUHKXLI-UHFFFAOYSA-N
• XLogP: -1.20
• TPSA: 223.94 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.60
LogP ≤ 5	-1.20
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid (CID 19948264) is 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid.

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

The canonical SMILES for 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid is CSCCC(NC(=O)C(CO)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(CC(=O)O)C(=O)O.

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

The InChIKey is REKQKUJSUHKXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O8S/c1-37-7-6-16(21(33)27-17(23(35)36)9-19(30)31)26-22(34)18(11-29)28-20(32)14(24)8-12-10-25-15-5-3-2-4-13(12)15/h2-5,10,14,16-18,25,29H,6-9,11,24H2,1H3,(H,26,34)(H,27,33)(H,28,32)(H,30,31)(H,35,36).

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

2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid has a molecular weight of 537.60 g/mol, XLogP of -1.20, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid is sourced from PubChem (CID 19948264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).