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

C27H32N4O7 — CID 175107604

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

(2S)-2-[[(2S)-2-[[(2S)-2-(3-hydroxybutanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid (PubChem CID 175107604) has the molecular formula C27H32N4O7 and a molecular weight of 524.57 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-(3-hydroxybutanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-(3-hydroxybutanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid
• PubChem CID: 175107604
• Molecular Formula: C27H32N4O7
• Molecular Weight: 524.57 g/mol
• Exact Mass: 524.23
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-(3-hydroxybutanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid
• SMILES: CC(O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)O
• InChI: InChI=1S/C27H32N4O7/c1-15(32)11-24(34)30-22(12-17-7-9-19(33)10-8-17)26(36)31-23(25(35)29-16(2)27(37)38)13-18-14-28-21-6-4-3-5-20(18)21/h3-10,14-16,22-23,28,32-33H,11-13H2,1-2H3,(H,29,35)(H,30,34)(H,31,36)(H,37,38)/t15?,16-,22-,23-/m0/s1
• InChIKey: DNXUTUQLDILXKY-SARCZPPBSA-N
• XLogP: 0.99
• TPSA: 180.85 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.57
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-(3-hydroxybutanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid (CID 175107604) is (2S)-2-[[(2S)-2-[[(2S)-2-(3-hydroxybutanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid.

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

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

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

The InChIKey is DNXUTUQLDILXKY-SARCZPPBSA-N. The full InChI is InChI=1S/C27H32N4O7/c1-15(32)11-24(34)30-22(12-17-7-9-19(33)10-8-17)26(36)31-23(25(35)29-16(2)27(37)38)13-18-14-28-21-6-4-3-5-20(18)21/h3-10,14-16,22-23,28,32-33H,11-13H2,1-2H3,(H,29,35)(H,30,34)(H,31,36)(H,37,38)/t15?,16-,22-,23-/m0/s1.

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

(2S)-2-[[(2S)-2-[[(2S)-2-(3-hydroxybutanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid has a molecular weight of 524.57 g/mol, XLogP of 0.99, 12 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-(3-hydroxybutanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid is sourced from PubChem (CID 175107604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).