(2S)-2-[[(2S)-2-[[(2S,3R)-3-amino-2-sulfanyl-5-sulfopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-sulfobutanoic acid

C18H27N3O11S3 — CID 11802605

About (2S)-2-[[(2S)-2-[[(2S,3R)-3-amino-2-sulfanyl-5-sulfopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-sulfobutanoic acid

(2S)-2-[[(2S)-2-[[(2S,3R)-3-amino-2-sulfanyl-5-sulfopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-sulfobutanoic acid (PubChem CID 11802605) has the molecular formula C18H27N3O11S3 and a molecular weight of 557.63 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S,3R)-3-amino-2-sulfanyl-5-sulfopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-sulfobutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S,3R)-3-amino-2-sulfanyl-5-sulfopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-sulfobutanoic acid
• PubChem CID: 11802605
• Molecular Formula: C18H27N3O11S3
• Molecular Weight: 557.63 g/mol
• Exact Mass: 557.08
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S,3R)-3-amino-2-sulfanyl-5-sulfopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-sulfobutanoic acid
• SMILES: N[C@H](CCS(=O)(=O)O)[C@H](S)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCS(=O)(=O)O)C(=O)O
• InChI: InChI=1S/C18H27N3O11S3/c19-12(5-7-34(27,28)29)15(33)17(24)21-14(9-10-1-3-11(22)4-2-10)16(23)20-13(18(25)26)6-8-35(30,31)32/h1-4,12-15,22,33H,5-9,19H2,(H,20,23)(H,21,24)(H,25,26)(H,27,28,29)(H,30,31,32)/t12-,13+,14+,15+/m1/s1
• InChIKey: VWCXFZYAOLHQOH-QPSCCSFWSA-N
• XLogP: -1.83
• TPSA: 250.49 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.63
LogP ≤ 5	-1.83
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S,3R)-3-amino-2-sulfanyl-5-sulfopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-sulfobutanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S,3R)-3-amino-2-sulfanyl-5-sulfopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-sulfobutanoic acid (CID 11802605) is (2S)-2-[[(2S)-2-[[(2S,3R)-3-amino-2-sulfanyl-5-sulfopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-sulfobutanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S,3R)-3-amino-2-sulfanyl-5-sulfopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-sulfobutanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S,3R)-3-amino-2-sulfanyl-5-sulfopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-sulfobutanoic acid is N[C@H](CCS(=O)(=O)O)[C@H](S)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCS(=O)(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S,3R)-3-amino-2-sulfanyl-5-sulfopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-sulfobutanoic acid?

The InChIKey is VWCXFZYAOLHQOH-QPSCCSFWSA-N. The full InChI is InChI=1S/C18H27N3O11S3/c19-12(5-7-34(27,28)29)15(33)17(24)21-14(9-10-1-3-11(22)4-2-10)16(23)20-13(18(25)26)6-8-35(30,31)32/h1-4,12-15,22,33H,5-9,19H2,(H,20,23)(H,21,24)(H,25,26)(H,27,28,29)(H,30,31,32)/t12-,13+,14+,15+/m1/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S,3R)-3-amino-2-sulfanyl-5-sulfopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-sulfobutanoic acid?

(2S)-2-[[(2S)-2-[[(2S,3R)-3-amino-2-sulfanyl-5-sulfopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-sulfobutanoic acid has a molecular weight of 557.63 g/mol, XLogP of -1.83, 14 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S,3R)-3-amino-2-sulfanyl-5-sulfopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-sulfobutanoic acid is sourced from PubChem (CID 11802605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).