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

C18H22N4O7 — CID 71728347

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

(3S)-3-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid (PubChem CID 71728347) has the molecular formula C18H22N4O7 and a molecular weight of 406.40 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid
• PubChem CID: 71728347
• Molecular Formula: C18H22N4O7
• Molecular Weight: 406.40 g/mol
• Exact Mass: 406.15
• IUPAC Name: (3S)-3-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid
• SMILES: N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O
• InChI: InChI=1S/C18H22N4O7/c19-11(5-9-7-20-12-4-2-1-3-10(9)12)16(26)21-13(6-15(24)25)17(27)22-14(8-23)18(28)29/h1-4,7,11,13-14,20,23H,5-6,8,19H2,(H,21,26)(H,22,27)(H,24,25)(H,28,29)/t11-,13-,14-/m0/s1
• InChIKey: LTLBNCDNXQCOLB-UBHSHLNASA-N
• XLogP: -1.44
• TPSA: 194.84 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.40
LogP ≤ 5	-1.44
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3S)-3-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid (CID 71728347) is (3S)-3-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid.

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

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

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

The InChIKey is LTLBNCDNXQCOLB-UBHSHLNASA-N. The full InChI is InChI=1S/C18H22N4O7/c19-11(5-9-7-20-12-4-2-1-3-10(9)12)16(26)21-13(6-15(24)25)17(27)22-14(8-23)18(28)29/h1-4,7,11,13-14,20,23H,5-6,8,19H2,(H,21,26)(H,22,27)(H,24,25)(H,28,29)/t11-,13-,14-/m0/s1.

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

(3S)-3-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid has a molecular weight of 406.40 g/mol, XLogP of -1.44, 10 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 71728347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).