(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C20H28N4O5 — CID 145459055

About (2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 145459055) has the molecular formula C20H28N4O5 and a molecular weight of 404.47 g/mol. Its IUPAC name is (2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 145459055
• Molecular Formula: C20H28N4O5
• Molecular Weight: 404.47 g/mol
• Exact Mass: 404.21
• IUPAC Name: (2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: CC(C)[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)O
• InChI: InChI=1S/C20H28N4O5/c1-10(2)16(21)18(26)24-17(11(3)25)19(27)23-15(20(28)29)8-12-9-22-14-7-5-4-6-13(12)14/h4-7,9-11,15-17,22,25H,8,21H2,1-3H3,(H,23,27)(H,24,26)(H,28,29)/t11-,15+,16+,17+/m1/s1
• InChIKey: UEXPMFIAZZHEAD-HSHDSVGOSA-N
• XLogP: 0.13
• TPSA: 157.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.47
LogP ≤ 5	0.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of (2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 145459055) is (2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for (2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is CC(C)[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)O.

What is the InChIKey of (2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is UEXPMFIAZZHEAD-HSHDSVGOSA-N. The full InChI is InChI=1S/C20H28N4O5/c1-10(2)16(21)18(26)24-17(11(3)25)19(27)23-15(20(28)29)8-12-9-22-14-7-5-4-6-13(12)14/h4-7,9-11,15-17,22,25H,8,21H2,1-3H3,(H,23,27)(H,24,26)(H,28,29)/t11-,15+,16+,17+/m1/s1.

What are the key properties of (2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 404.47 g/mol, XLogP of 0.13, 9 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 145459055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).