(2S)-2-[[(2S,3R,4S)-2-amino-4-hydroxy-4-(4-hydroxyphenyl)-3-methylbutanoyl]amino]-2-[(2S,3R,4S,5S)-5-(5-formyl-2-oxo-1H-imidazol-3-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid

C21H26N4O10 — CID 163186523

About (2S)-2-[[(2S,3R,4S)-2-amino-4-hydroxy-4-(4-hydroxyphenyl)-3-methylbutanoyl]amino]-2-[(2S,3R,4S,5S)-5-(5-formyl-2-oxo-1H-imidazol-3-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid

(2S)-2-[[(2S,3R,4S)-2-amino-4-hydroxy-4-(4-hydroxyphenyl)-3-methylbutanoyl]amino]-2-[(2S,3R,4S,5S)-5-(5-formyl-2-oxo-1H-imidazol-3-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid (PubChem CID 163186523) has the molecular formula C21H26N4O10 and a molecular weight of 494.46 g/mol. Its IUPAC name is (2S)-2-[[(2S,3R,4S)-2-amino-4-hydroxy-4-(4-hydroxyphenyl)-3-methylbutanoyl]amino]-2-[(2S,3R,4S,5S)-5-(5-formyl-2-oxo-1H-imidazol-3-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S,3R,4S)-2-amino-4-hydroxy-4-(4-hydroxyphenyl)-3-methylbutanoyl]amino]-2-[(2S,3R,4S,5S)-5-(5-formyl-2-oxo-1H-imidazol-3-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid
• PubChem CID: 163186523
• Molecular Formula: C21H26N4O10
• Molecular Weight: 494.46 g/mol
• Exact Mass: 494.16
• IUPAC Name: (2S)-2-[[(2S,3R,4S)-2-amino-4-hydroxy-4-(4-hydroxyphenyl)-3-methylbutanoyl]amino]-2-[(2S,3R,4S,5S)-5-(5-formyl-2-oxo-1H-imidazol-3-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid
• SMILES: C[C@H]([C@H](N)C(=O)N[C@H](C(=O)O)[C@@H]1O[C@H](n2cc(C=O)[nH]c2=O)[C@@H](O)[C@H]1O)[C@H](O)c1ccc(O)cc1
• InChI: InChI=1S/C21H26N4O10/c1-8(14(28)9-2-4-11(27)5-3-9)12(22)18(31)24-13(20(32)33)17-15(29)16(30)19(35-17)25-6-10(7-26)23-21(25)34/h2-8,12-17,19,27-30H,22H2,1H3,(H,23,34)(H,24,31)(H,32,33)/t8-,12+,13+,14+,15-,16+,17+,19+/m1/s1
• InChIKey: OYYBZOZCMOFKEF-NRTONWLOSA-N
• XLogP: -2.42
• TPSA: 237.43 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	494.46
LogP ≤ 5	-2.42
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3R,4S)-2-amino-4-hydroxy-4-(4-hydroxyphenyl)-3-methylbutanoyl]amino]-2-[(2S,3R,4S,5S)-5-(5-formyl-2-oxo-1H-imidazol-3-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid?

The IUPAC name of (2S)-2-[[(2S,3R,4S)-2-amino-4-hydroxy-4-(4-hydroxyphenyl)-3-methylbutanoyl]amino]-2-[(2S,3R,4S,5S)-5-(5-formyl-2-oxo-1H-imidazol-3-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid (CID 163186523) is (2S)-2-[[(2S,3R,4S)-2-amino-4-hydroxy-4-(4-hydroxyphenyl)-3-methylbutanoyl]amino]-2-[(2S,3R,4S,5S)-5-(5-formyl-2-oxo-1H-imidazol-3-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid.

What is the SMILES notation for (2S)-2-[[(2S,3R,4S)-2-amino-4-hydroxy-4-(4-hydroxyphenyl)-3-methylbutanoyl]amino]-2-[(2S,3R,4S,5S)-5-(5-formyl-2-oxo-1H-imidazol-3-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid?

The canonical SMILES for (2S)-2-[[(2S,3R,4S)-2-amino-4-hydroxy-4-(4-hydroxyphenyl)-3-methylbutanoyl]amino]-2-[(2S,3R,4S,5S)-5-(5-formyl-2-oxo-1H-imidazol-3-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid is C[C@H]([C@H](N)C(=O)N[C@H](C(=O)O)[C@@H]1O[C@H](n2cc(C=O)[nH]c2=O)[C@@H](O)[C@H]1O)[C@H](O)c1ccc(O)cc1.

What is the InChIKey of (2S)-2-[[(2S,3R,4S)-2-amino-4-hydroxy-4-(4-hydroxyphenyl)-3-methylbutanoyl]amino]-2-[(2S,3R,4S,5S)-5-(5-formyl-2-oxo-1H-imidazol-3-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid?

The InChIKey is OYYBZOZCMOFKEF-NRTONWLOSA-N. The full InChI is InChI=1S/C21H26N4O10/c1-8(14(28)9-2-4-11(27)5-3-9)12(22)18(31)24-13(20(32)33)17-15(29)16(30)19(35-17)25-6-10(7-26)23-21(25)34/h2-8,12-17,19,27-30H,22H2,1H3,(H,23,34)(H,24,31)(H,32,33)/t8-,12+,13+,14+,15-,16+,17+,19+/m1/s1.

What are the key properties of (2S)-2-[[(2S,3R,4S)-2-amino-4-hydroxy-4-(4-hydroxyphenyl)-3-methylbutanoyl]amino]-2-[(2S,3R,4S,5S)-5-(5-formyl-2-oxo-1H-imidazol-3-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid?

(2S)-2-[[(2S,3R,4S)-2-amino-4-hydroxy-4-(4-hydroxyphenyl)-3-methylbutanoyl]amino]-2-[(2S,3R,4S,5S)-5-(5-formyl-2-oxo-1H-imidazol-3-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid has a molecular weight of 494.46 g/mol, XLogP of -2.42, 9 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S,3R,4S)-2-amino-4-hydroxy-4-(4-hydroxyphenyl)-3-methylbutanoyl]amino]-2-[(2S,3R,4S,5S)-5-(5-formyl-2-oxo-1H-imidazol-3-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid is sourced from PubChem (CID 163186523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).