(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid

C20H29N5O4 — CID 21106032

About (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid (PubChem CID 21106032) has the molecular formula C20H29N5O4 and a molecular weight of 403.48 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid
• PubChem CID: 21106032
• Molecular Formula: C20H29N5O4
• Molecular Weight: 403.48 g/mol
• Exact Mass: 403.22
• IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid
• SMILES: C[C@@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)O
• InChI: InChI=1S/C20H29N5O4/c1-12(22)18(26)25-17(10-13-11-23-15-7-3-2-6-14(13)15)19(27)24-16(20(28)29)8-4-5-9-21/h2-3,6-7,11-12,16-17,23H,4-5,8-10,21-22H2,1H3,(H,24,27)(H,25,26)(H,28,29)/t12-,16+,17+/m1/s1
• InChIKey: PHQXWZGXKAFWAZ-DQYPLSBCSA-N
• XLogP: 0.24
• TPSA: 163.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.48
LogP ≤ 5	0.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid (CID 21106032) is (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid is C[C@@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)O.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid?

The InChIKey is PHQXWZGXKAFWAZ-DQYPLSBCSA-N. The full InChI is InChI=1S/C20H29N5O4/c1-12(22)18(26)25-17(10-13-11-23-15-7-3-2-6-14(13)15)19(27)24-16(20(28)29)8-4-5-9-21/h2-3,6-7,11-12,16-17,23H,4-5,8-10,21-22H2,1H3,(H,24,27)(H,25,26)(H,28,29)/t12-,16+,17+/m1/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid?

(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid has a molecular weight of 403.48 g/mol, XLogP of 0.24, 11 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid is sourced from PubChem (CID 21106032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).