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

C24H31N5O10 — CID 19944367

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

2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid (PubChem CID 19944367) has the molecular formula C24H31N5O10 and a molecular weight of 549.54 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
• PubChem CID: 19944367
• Molecular Formula: C24H31N5O10
• Molecular Weight: 549.54 g/mol
• Exact Mass: 549.21
• IUPAC Name: 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
• SMILES: CC(O)C(NC(=O)C(CCC(=O)O)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C24H31N5O10/c1-11(30)20(23(37)28-17(24(38)39)9-19(33)34)29-22(36)16(6-7-18(31)32)27-21(35)14(25)8-12-10-26-15-5-3-2-4-13(12)15/h2-5,10-11,14,16-17,20,26,30H,6-9,25H2,1H3,(H,27,35)(H,28,37)(H,29,36)(H,31,32)(H,33,34)(H,38,39)
• InChIKey: FVFHVWYDLJPFPC-UHFFFAOYSA-N
• XLogP: -1.70
• TPSA: 261.24 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.54
LogP ≤ 5	-1.70
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]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid?

The IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid (CID 19944367) is 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid.

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

The canonical SMILES for 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid is CC(O)C(NC(=O)C(CCC(=O)O)NC(=O)C(N)Cc1c[nH]c2ccccc12)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]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid?

The InChIKey is FVFHVWYDLJPFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O10/c1-11(30)20(23(37)28-17(24(38)39)9-19(33)34)29-22(36)16(6-7-18(31)32)27-21(35)14(25)8-12-10-26-15-5-3-2-4-13(12)15/h2-5,10-11,14,16-17,20,26,30H,6-9,25H2,1H3,(H,27,35)(H,28,37)(H,29,36)(H,31,32)(H,33,34)(H,38,39).

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

2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid has a molecular weight of 549.54 g/mol, XLogP of -1.70, 15 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]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid is sourced from PubChem (CID 19944367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).