(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid

C26H34N4O14 — CID 73356106

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid (PubChem CID 73356106) has the molecular formula C26H34N4O14 and a molecular weight of 626.57 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
• PubChem CID: 73356106
• Molecular Formula: C26H34N4O14
• Molecular Weight: 626.57 g/mol
• Exact Mass: 626.21
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
• SMILES: CC(=O)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
• InChI: InChI=1S/C26H34N4O14/c1-12(31)27-17(10-13-2-6-18(32)19(33)11-13)25(42)29-14(3-7-20(34)35)23(40)28-15(4-8-21(36)37)24(41)30-16(26(43)44)5-9-22(38)39/h2,6,11,14-17,32-33H,3-5,7-10H2,1H3,(H,27,31)(H,28,40)(H,29,42)(H,30,41)(H,34,35)(H,36,37)(H,38,39)(H,43,44)/t14-,15-,16-,17-/m0/s1
• InChIKey: BNYYTPCHZVEEBD-QAETUUGQSA-N
• XLogP: -1.72
• TPSA: 306.06 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.57
LogP ≤ 5	-1.72
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid (CID 73356106) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid is CC(=O)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid?

The InChIKey is BNYYTPCHZVEEBD-QAETUUGQSA-N. The full InChI is InChI=1S/C26H34N4O14/c1-12(31)27-17(10-13-2-6-18(32)19(33)11-13)25(42)29-14(3-7-20(34)35)23(40)28-15(4-8-21(36)37)24(41)30-16(26(43)44)5-9-22(38)39/h2,6,11,14-17,32-33H,3-5,7-10H2,1H3,(H,27,31)(H,28,40)(H,29,42)(H,30,41)(H,34,35)(H,36,37)(H,38,39)(H,43,44)/t14-,15-,16-,17-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid has a molecular weight of 626.57 g/mol, XLogP of -1.72, 19 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid is sourced from PubChem (CID 73356106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).