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

C22H29N5O9 — CID 18744222

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

2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid (PubChem CID 18744222) has the molecular formula C22H29N5O9 and a molecular weight of 507.50 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
• PubChem CID: 18744222
• Molecular Formula: C22H29N5O9
• Molecular Weight: 507.50 g/mol
• Exact Mass: 507.20
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
• SMILES: CC(O)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)CO)C(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C22H29N5O9/c1-10(29)18(21(34)26-16(22(35)36)7-17(30)31)27-20(33)15(25-19(32)13(23)9-28)6-11-8-24-14-5-3-2-4-12(11)14/h2-5,8,10,13,15-16,18,24,28-29H,6-7,9,23H2,1H3,(H,25,32)(H,26,34)(H,27,33)(H,30,31)(H,35,36)
• InChIKey: KBVIUJBGBYTTDH-UHFFFAOYSA-N
• XLogP: -2.58
• TPSA: 244.17 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.50
LogP ≤ 5	-2.58
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid (CID 18744222) is 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid.

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

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

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

The InChIKey is KBVIUJBGBYTTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O9/c1-10(29)18(21(34)26-16(22(35)36)7-17(30)31)27-20(33)15(25-19(32)13(23)9-28)6-11-8-24-14-5-3-2-4-12(11)14/h2-5,8,10,13,15-16,18,24,28-29H,6-7,9,23H2,1H3,(H,25,32)(H,26,34)(H,27,33)(H,30,31)(H,35,36).

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

2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid has a molecular weight of 507.50 g/mol, XLogP of -2.58, 13 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid is sourced from PubChem (CID 18744222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).