(2S)-3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-hydroxy-2-(2-methoxyphenyl)propanoic acid

C27H23BrN2O5 — CID 162679827

IUPAC(2S)-3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-hydroxy-2-(2-methoxyphenyl)propanoic acid
SMILESCOc1ccccc1[C@](O)(CNC(=O)c1c(C)c(-c2ccccc2)nc2ccc(Br)cc12)C(=O)O
InChIInChI=1S/C27H23BrN2O5/c1-16-23(19-14-18(28)12-13-21(19)30-24(16)17-8-4-3-5-9-17)25(31)29-15-27(34,26(32)33)20-10-6-7-11-22(20)35-2/h3-14,34H,15H2,1-2H3,(H,29,31)(H,32,33)/t27-/m1/s1
InChIKeyVZCTWYFYNDRWDX-HHHXNRCGSA-N
MW535.39 g/mol
LogP4.68
Rot. Bonds7

About (2S)-3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-hydroxy-2-(2-methoxyphenyl)propanoic acid

(2S)-3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-hydroxy-2-(2-methoxyphenyl)propanoic acid (PubChem CID 162679827) has the molecular formula C27H23BrN2O5 and a molecular weight of 535.39 g/mol. Its IUPAC name is (2S)-3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-hydroxy-2-(2-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-hydroxy-2-(2-methoxyphenyl)propanoic acid
PubChem CID162679827
Molecular FormulaC27H23BrN2O5
Molecular Weight535.39 g/mol
Exact Mass534.08
IUPAC Name(2S)-3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-hydroxy-2-(2-methoxyphenyl)propanoic acid
SMILESCOc1ccccc1[C@](O)(CNC(=O)c1c(C)c(-c2ccccc2)nc2ccc(Br)cc12)C(=O)O
InChIInChI=1S/C27H23BrN2O5/c1-16-23(19-14-18(28)12-13-21(19)30-24(16)17-8-4-3-5-9-17)25(31)29-15-27(34,26(32)33)20-10-6-7-11-22(20)35-2/h3-14,34H,15H2,1-2H3,(H,29,31)(H,32,33)/t27-/m1/s1
InChIKeyVZCTWYFYNDRWDX-HHHXNRCGSA-N
XLogP4.68
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.39
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-hydroxy-2-(2-methoxyphenyl)propanoic acid?
The IUPAC name of (2S)-3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-hydroxy-2-(2-methoxyphenyl)propanoic acid (CID 162679827) is (2S)-3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-hydroxy-2-(2-methoxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-hydroxy-2-(2-methoxyphenyl)propanoic acid?
The canonical SMILES for (2S)-3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-hydroxy-2-(2-methoxyphenyl)propanoic acid is COc1ccccc1[C@](O)(CNC(=O)c1c(C)c(-c2ccccc2)nc2ccc(Br)cc12)C(=O)O.
What is the InChIKey of (2S)-3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-hydroxy-2-(2-methoxyphenyl)propanoic acid?
The InChIKey is VZCTWYFYNDRWDX-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H23BrN2O5/c1-16-23(19-14-18(28)12-13-21(19)30-24(16)17-8-4-3-5-9-17)25(31)29-15-27(34,26(32)33)20-10-6-7-11-22(20)35-2/h3-14,34H,15H2,1-2H3,(H,29,31)(H,32,33)/t27-/m1/s1.
What are the key properties of (2S)-3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-hydroxy-2-(2-methoxyphenyl)propanoic acid?
(2S)-3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-hydroxy-2-(2-methoxyphenyl)propanoic acid has a molecular weight of 535.39 g/mol, XLogP of 4.68, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-hydroxy-2-(2-methoxyphenyl)propanoic acid is sourced from PubChem (CID 162679827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).