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

C19H24N6O6 — CID 126611509

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

(3S)-3-[[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-[(2-amino-2-oxoethyl)amino]-4-oxobutanoic acid (PubChem CID 126611509) has the molecular formula C19H24N6O6 and a molecular weight of 432.44 g/mol. Its IUPAC name is (3S)-3-[[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-[(2-amino-2-oxoethyl)amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-[(2-amino-2-oxoethyl)amino]-4-oxobutanoic acid
• PubChem CID: 126611509
• Molecular Formula: C19H24N6O6
• Molecular Weight: 432.44 g/mol
• Exact Mass: 432.18
• IUPAC Name: (3S)-3-[[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-[(2-amino-2-oxoethyl)amino]-4-oxobutanoic acid
• SMILES: NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C19H24N6O6/c20-12(5-10-7-22-13-4-2-1-3-11(10)13)18(30)24-9-16(27)25-14(6-17(28)29)19(31)23-8-15(21)26/h1-4,7,12,14,22H,5-6,8-9,20H2,(H2,21,26)(H,23,31)(H,24,30)(H,25,27)(H,28,29)/t12-,14-/m0/s1
• InChIKey: ASCOISCEJAFOLE-JSGCOSHPSA-N
• XLogP: -2.29
• TPSA: 209.50 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.44
LogP ≤ 5	-2.29
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3S)-3-[[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-[(2-amino-2-oxoethyl)amino]-4-oxobutanoic acid (CID 126611509) is (3S)-3-[[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-[(2-amino-2-oxoethyl)amino]-4-oxobutanoic acid.

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

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

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

The InChIKey is ASCOISCEJAFOLE-JSGCOSHPSA-N. The full InChI is InChI=1S/C19H24N6O6/c20-12(5-10-7-22-13-4-2-1-3-11(10)13)18(30)24-9-16(27)25-14(6-17(28)29)19(31)23-8-15(21)26/h1-4,7,12,14,22H,5-6,8-9,20H2,(H2,21,26)(H,23,31)(H,24,30)(H,25,27)(H,28,29)/t12-,14-/m0/s1.

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

(3S)-3-[[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-[(2-amino-2-oxoethyl)amino]-4-oxobutanoic acid has a molecular weight of 432.44 g/mol, XLogP of -2.29, 11 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-[(2-amino-2-oxoethyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 126611509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).