3-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid

C23H31N5O9 — CID 19948497

About 3-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid

3-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid (PubChem CID 19948497) has the molecular formula C23H31N5O9 and a molecular weight of 521.53 g/mol. Its IUPAC name is 3-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid
• PubChem CID: 19948497
• Molecular Formula: C23H31N5O9
• Molecular Weight: 521.53 g/mol
• Exact Mass: 521.21
• IUPAC Name: 3-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid
• SMILES: CC(O)C(NC(=O)C(CC(=O)O)NC(=O)C(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(C)O)C(=O)O
• InChI: InChI=1S/C23H31N5O9/c1-10(29)18(27-20(33)14(24)7-12-9-25-15-6-4-3-5-13(12)15)22(35)26-16(8-17(31)32)21(34)28-19(11(2)30)23(36)37/h3-6,9-11,14,16,18-19,25,29-30H,7-8,24H2,1-2H3,(H,26,35)(H,27,33)(H,28,34)(H,31,32)(H,36,37)
• InChIKey: GRADHGDCZBUVCV-UHFFFAOYSA-N
• XLogP: -2.19
• TPSA: 244.17 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.53
LogP ≤ 5	-2.19
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid?

The IUPAC name of 3-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid (CID 19948497) is 3-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid.

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

The canonical SMILES for 3-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid is CC(O)C(NC(=O)C(CC(=O)O)NC(=O)C(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(C)O)C(=O)O.

What is the InChIKey of 3-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid?

The InChIKey is GRADHGDCZBUVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O9/c1-10(29)18(27-20(33)14(24)7-12-9-25-15-6-4-3-5-13(12)15)22(35)26-16(8-17(31)32)21(34)28-19(11(2)30)23(36)37/h3-6,9-11,14,16,18-19,25,29-30H,7-8,24H2,1-2H3,(H,26,35)(H,27,33)(H,28,34)(H,31,32)(H,36,37).

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

3-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid has a molecular weight of 521.53 g/mol, XLogP of -2.19, 13 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 19948497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).