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

C24H35N5O7S — CID 18750243

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

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 18750243) has the molecular formula C24H35N5O7S and a molecular weight of 537.64 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 18750243
• Molecular Formula: C24H35N5O7S
• Molecular Weight: 537.64 g/mol
• Exact Mass: 537.23
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid
• SMILES: CSCCC(NC(=O)C(N)C(C)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)O)C(C)O
• InChI: InChI=1S/C24H35N5O7S/c1-12(30)19(25)23(34)27-17(8-9-37-3)21(32)28-18(22(33)29-20(13(2)31)24(35)36)10-14-11-26-16-7-5-4-6-15(14)16/h4-7,11-13,17-20,26,30-31H,8-10,25H2,1-3H3,(H,27,34)(H,28,32)(H,29,33)(H,35,36)
• InChIKey: WJZPMNVPDMMSAA-UHFFFAOYSA-N
• XLogP: -0.91
• TPSA: 206.87 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.64
LogP ≤ 5	-0.91
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-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid (CID 18750243) is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid.

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

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

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

The InChIKey is WJZPMNVPDMMSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O7S/c1-12(30)19(25)23(34)27-17(8-9-37-3)21(32)28-18(22(33)29-20(13(2)31)24(35)36)10-14-11-26-16-7-5-4-6-15(14)16/h4-7,11-13,17-20,26,30-31H,8-10,25H2,1-3H3,(H,27,34)(H,28,32)(H,29,33)(H,35,36).

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

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 537.64 g/mol, XLogP of -0.91, 14 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-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 18750243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).