methyl (2S)-2-[[2-(4-bromophenyl)-6-chloro-8-methylquinoline-4-carbonyl]amino]-3-phenylpropanoate

C27H22BrClN2O3 — CID 66600642

IUPACmethyl (2S)-2-[[2-(4-bromophenyl)-6-chloro-8-methylquinoline-4-carbonyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(-c2ccc(Br)cc2)nc2c(C)cc(Cl)cc12
InChIInChI=1S/C27H22BrClN2O3/c1-16-12-20(29)14-21-22(15-23(30-25(16)21)18-8-10-19(28)11-9-18)26(32)31-24(27(33)34-2)13-17-6-4-3-5-7-17/h3-12,14-15,24H,13H2,1-2H3,(H,31,32)/t24-/m0/s1
InChIKeyGPPJAYKTCZLBKF-DEOSSOPVSA-N
MW537.84 g/mol
LogP6.14
Rot. Bonds6

About methyl (2S)-2-[[2-(4-bromophenyl)-6-chloro-8-methylquinoline-4-carbonyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[2-(4-bromophenyl)-6-chloro-8-methylquinoline-4-carbonyl]amino]-3-phenylpropanoate (PubChem CID 66600642) has the molecular formula C27H22BrClN2O3 and a molecular weight of 537.84 g/mol. Its IUPAC name is methyl (2S)-2-[[2-(4-bromophenyl)-6-chloro-8-methylquinoline-4-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-(4-bromophenyl)-6-chloro-8-methylquinoline-4-carbonyl]amino]-3-phenylpropanoate
PubChem CID66600642
Molecular FormulaC27H22BrClN2O3
Molecular Weight537.84 g/mol
Exact Mass536.05
IUPAC Namemethyl (2S)-2-[[2-(4-bromophenyl)-6-chloro-8-methylquinoline-4-carbonyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(-c2ccc(Br)cc2)nc2c(C)cc(Cl)cc12
InChIInChI=1S/C27H22BrClN2O3/c1-16-12-20(29)14-21-22(15-23(30-25(16)21)18-8-10-19(28)11-9-18)26(32)31-24(27(33)34-2)13-17-6-4-3-5-7-17/h3-12,14-15,24H,13H2,1-2H3,(H,31,32)/t24-/m0/s1
InChIKeyGPPJAYKTCZLBKF-DEOSSOPVSA-N
XLogP6.14
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.84
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-2-[(4-bromo-2-phenylbenzoyl)amino]-3-phenylpropanoate
CID 90805913
N-benzyl-2-(4-chlorophenyl)-6,8-dimethylquinoline-4-carboxamide
CID 19647542
methyl 2-[(2-methylbenzoyl)amino]-3-phenylpropanoate
CID 3350942
2-(4-bromophenyl)-N-(5-chloro-2-methoxyphenyl)-6,8-dimethylquinoline-4-carboxamide
CID 17261439
methyl 2-(4-bromophenyl)-6,8-dimethylquinoline-4-carboxylate
CID 19648155
[2-(4-bromophenyl)-6-chloro-8-methylquinolin-4-yl]methylsulfamic acid
CID 21158090
methyl 2-[(5-bromo-2-propan-2-yloxybenzoyl)amino]-3-phenylpropanoate
CID 17177987
methyl 2-[(4-bromonaphthalene-1-carbonyl)amino]-3-phenylpropanoate
CID 20624242
(4-phenylphenyl) 2-(4-bromophenyl)-6,8-dimethylquinoline-4-carboxylate
CID 17257947
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-phenylpropanoate
CID 40744068
ethyl 2-(4-bromophenyl)-6,8-dimethylquinoline-4-carboxylate
CID 17261151
methyl (2S)-2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-3-phenylpropanoate
CID 2079908

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-(4-bromophenyl)-6-chloro-8-methylquinoline-4-carbonyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[2-(4-bromophenyl)-6-chloro-8-methylquinoline-4-carbonyl]amino]-3-phenylpropanoate (CID 66600642) is methyl (2S)-2-[[2-(4-bromophenyl)-6-chloro-8-methylquinoline-4-carbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[2-(4-bromophenyl)-6-chloro-8-methylquinoline-4-carbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[2-(4-bromophenyl)-6-chloro-8-methylquinoline-4-carbonyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(-c2ccc(Br)cc2)nc2c(C)cc(Cl)cc12.
What is the InChIKey of methyl (2S)-2-[[2-(4-bromophenyl)-6-chloro-8-methylquinoline-4-carbonyl]amino]-3-phenylpropanoate?
The InChIKey is GPPJAYKTCZLBKF-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H22BrClN2O3/c1-16-12-20(29)14-21-22(15-23(30-25(16)21)18-8-10-19(28)11-9-18)26(32)31-24(27(33)34-2)13-17-6-4-3-5-7-17/h3-12,14-15,24H,13H2,1-2H3,(H,31,32)/t24-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-(4-bromophenyl)-6-chloro-8-methylquinoline-4-carbonyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[2-(4-bromophenyl)-6-chloro-8-methylquinoline-4-carbonyl]amino]-3-phenylpropanoate has a molecular weight of 537.84 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-(4-bromophenyl)-6-chloro-8-methylquinoline-4-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 66600642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).