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

C22H31N5O6S — CID 18313373

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

2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 18313373) has the molecular formula C22H31N5O6S and a molecular weight of 493.59 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 18313373
• Molecular Formula: C22H31N5O6S
• Molecular Weight: 493.59 g/mol
• Exact Mass: 493.20
• IUPAC Name: 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: CSCCC(N)C(=O)NCC(=O)NC(C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)C(C)O
• InChI: InChI=1S/C22H31N5O6S/c1-12(28)19(27-18(29)11-25-20(30)15(23)7-8-34-2)21(31)26-17(22(32)33)9-13-10-24-16-6-4-3-5-14(13)16/h3-6,10,12,15,17,19,24,28H,7-9,11,23H2,1-2H3,(H,25,30)(H,26,31)(H,27,29)(H,32,33)
• InChIKey: JRTBYGDTDGXDTQ-UHFFFAOYSA-N
• XLogP: -0.66
• TPSA: 186.64 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.59
LogP ≤ 5	-0.66
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 18313373) is 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

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

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

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

The InChIKey is JRTBYGDTDGXDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O6S/c1-12(28)19(27-18(29)11-25-20(30)15(23)7-8-34-2)21(31)26-17(22(32)33)9-13-10-24-16-6-4-3-5-14(13)16/h3-6,10,12,15,17,19,24,28H,7-9,11,23H2,1-2H3,(H,25,30)(H,26,31)(H,27,29)(H,32,33).

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

2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 493.59 g/mol, XLogP of -0.66, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 18313373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).