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

C22H27N5O10 — CID 19948085

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

2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid (PubChem CID 19948085) has the molecular formula C22H27N5O10 and a molecular weight of 521.48 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
• PubChem CID: 19948085
• Molecular Formula: C22H27N5O10
• Molecular Weight: 521.48 g/mol
• Exact Mass: 521.18
• IUPAC Name: 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
• SMILES: NC(Cc1c[nH]c2ccccc12)C(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C22H27N5O10/c23-12(5-10-8-24-13-4-2-1-3-11(10)13)19(33)27-16(9-28)21(35)25-14(6-17(29)30)20(34)26-15(22(36)37)7-18(31)32/h1-4,8,12,14-16,24,28H,5-7,9,23H2,(H,25,35)(H,26,34)(H,27,33)(H,29,30)(H,31,32)(H,36,37)
• InChIKey: UYOALPSSUXOBDJ-UHFFFAOYSA-N
• XLogP: -2.48
• TPSA: 261.24 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.48
LogP ≤ 5	-2.48
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-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid?

The IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid (CID 19948085) is 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid.

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

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

The InChIKey is UYOALPSSUXOBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O10/c23-12(5-10-8-24-13-4-2-1-3-11(10)13)19(33)27-16(9-28)21(35)25-14(6-17(29)30)20(34)26-15(22(36)37)7-18(31)32/h1-4,8,12,14-16,24,28H,5-7,9,23H2,(H,25,35)(H,26,34)(H,27,33)(H,29,30)(H,31,32)(H,36,37).

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

2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid has a molecular weight of 521.48 g/mol, XLogP of -2.48, 14 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-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid is sourced from PubChem (CID 19948085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).