(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C26H32N4O5 — CID 145456542

About (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 145456542) has the molecular formula C26H32N4O5 and a molecular weight of 480.57 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 145456542
• Molecular Formula: C26H32N4O5
• Molecular Weight: 480.57 g/mol
• Exact Mass: 480.24
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: CC(C)C[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C26H32N4O5/c1-15(2)11-20(27)24(32)29-22(13-17-14-28-21-6-4-3-5-19(17)21)25(33)30-23(26(34)35)12-16-7-9-18(31)10-8-16/h3-10,14-15,20,22-23,28,31H,11-13,27H2,1-2H3,(H,29,32)(H,30,33)(H,34,35)/t20-,22-,23-/m0/s1
• InChIKey: LXGSOEPHQJONMG-PMVMPFDFSA-N
• XLogP: 2.09
• TPSA: 157.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.57
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 145456542) is (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is CC(C)C[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is LXGSOEPHQJONMG-PMVMPFDFSA-N. The full InChI is InChI=1S/C26H32N4O5/c1-15(2)11-20(27)24(32)29-22(13-17-14-28-21-6-4-3-5-19(17)21)25(33)30-23(26(34)35)12-16-7-9-18(31)10-8-16/h3-10,14-15,20,22-23,28,31H,11-13,27H2,1-2H3,(H,29,32)(H,30,33)(H,34,35)/t20-,22-,23-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 480.57 g/mol, XLogP of 2.09, 11 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 145456542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).