(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C21H31N5O5 — CID 145458140

About (2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 145458140) has the molecular formula C21H31N5O5 and a molecular weight of 433.51 g/mol. Its IUPAC name is (2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 145458140
• Molecular Formula: C21H31N5O5
• Molecular Weight: 433.51 g/mol
• Exact Mass: 433.23
• IUPAC Name: (2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C21H31N5O5/c1-12(27)18(23)20(29)25-16(8-4-5-9-22)19(28)26-17(21(30)31)10-13-11-24-15-7-3-2-6-14(13)15/h2-3,6-7,11-12,16-18,24,27H,4-5,8-10,22-23H2,1H3,(H,25,29)(H,26,28)(H,30,31)/t12-,16+,17+,18+/m1/s1
• InChIKey: QFCQNHITJPRQTB-IEGACIPQSA-N
• XLogP: -0.40
• TPSA: 183.56 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.51
LogP ≤ 5	-0.40
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 145458140) is (2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

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

What is the InChIKey of (2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is QFCQNHITJPRQTB-IEGACIPQSA-N. The full InChI is InChI=1S/C21H31N5O5/c1-12(27)18(23)20(29)25-16(8-4-5-9-22)19(28)26-17(21(30)31)10-13-11-24-15-7-3-2-6-14(13)15/h2-3,6-7,11-12,16-18,24,27H,4-5,8-10,22-23H2,1H3,(H,25,29)(H,26,28)(H,30,31)/t12-,16+,17+,18+/m1/s1.

What are the key properties of (2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 433.51 g/mol, XLogP of -0.40, 12 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 145458140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).