Compound C33H40N2O9S

2-[[5-[3-[3-[(carboxymethylamino)methyl]-4-hydroxy-2-methyl-5-propan-2-ylphenyl]-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-2-hydroxy-6-methyl-3-propan-2-ylphenyl]methylamino]acetic acid

CAS: 3810-63-7

Molecular Formula	`C33H40N2O9S`
Molecular Weight	640.7 g/mol
LogP	0.7
Topological Polar Surface Area	191.0 A2
Hydrogen Bond Donors	6
Hydrogen Bond Acceptors	11
Rotatable Bonds	12
Exact Mass	640.2454
Heavy Atoms	45
Complexity	1080.0

Chemical Identifiers

CAS Number	3810-63-7
SMILES	`CC1=C(C=C(C(=C1CNCC(=O)O)O)C(C)C)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=C(C(=C(C(=C4)C(C)C)O)CNCC(=O)O)C`
InChIKey	`SHYNCDVGSJTRCP-UHFFFAOYSA-N`

📖 Product Overview

Compound C33H40N2O9S (CAS: 3810-63-7) is a chemical compound with molecular formula C33H40N2O9S and molecular weight 640.7 g/mol. Its IUPAC systematic name is 2-[[5-[3-[3-[(carboxymethylamino)methyl]-4-hydroxy-2-methyl-5-propan-2-ylphenyl]-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-2-hydroxy-6-methyl-3-propan-2-ylphenyl]methylamino]acetic acid. LogP 0.7 Topological Polar Surface Area 191.0 A2 Hydrogen Bond Donors 6 Hydrogen Bond Acceptors 11 Rotatable Bonds 12 Exact Mass 640.2454 Heavy Atoms 45 Complexity 1080.0 InChI Key: SHYNCDVGSJTRCP-UHFFFAOYSA-N. SMILES: CC1=C(C=C(C(=C1CNCC(=O)O)O)C(C)C)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=C(C(=C(C(=C4)C(C)C)O)CNCC(=O)O)C.

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