3-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid

About 3-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid

3-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid (PubChem CID 140837229) has the molecular formula C30H40N2O7Si and a molecular weight of 568.74 g/mol. Its IUPAC name is 3-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name	3-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
PubChem CID	140837229
Molecular Formula	C30H40N2O7Si
Molecular Weight	568.74 g/mol
Exact Mass	568.26
IUPAC Name	3-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
SMILES	CC(C)(C)OC(=O)N(Cc1cccc(C(=O)O)c1)C[C@H](O[Si](C)(C)C(C)(C)C)c1ccc(O)c2[nH]c(=O)ccc12
InChI	InChI=1S/C30H40N2O7Si/c1-29(2,3)38-28(37)32(17-19-10-9-11-20(16-19)27(35)36)18-24(39-40(7,8)30(4,5)6)21-12-14-23(33)26-22(21)13-15-25(34)31-26/h9-16,24,33H,17-18H2,1-8H3,(H,31,34)(H,35,36)/t24-/m0/s1
InChIKey	KSRYPYMUYVBXGP-DEOSSOPVSA-N
XLogP	6.43
TPSA	129.16 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.74
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid?

The IUPAC name of 3-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid (CID 140837229) is 3-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid.

What is the SMILES notation for 3-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid?

The canonical SMILES for 3-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid is CC(C)(C)OC(=O)N(Cc1cccc(C(=O)O)c1)C[C@H](O[Si](C)(C)C(C)(C)C)c1ccc(O)c2[nH]c(=O)ccc12.

What is the InChIKey of 3-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid?

The InChIKey is KSRYPYMUYVBXGP-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H40N2O7Si/c1-29(2,3)38-28(37)32(17-19-10-9-11-20(16-19)27(35)36)18-24(39-40(7,8)30(4,5)6)21-12-14-23(33)26-22(21)13-15-25(34)31-26/h9-16,24,33H,17-18H2,1-8H3,(H,31,34)(H,35,36)/t24-/m0/s1.

What are the key properties of 3-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid?

3-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid has a molecular weight of 568.74 g/mol, XLogP of 6.43, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 140837229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).