(2S)-2-[[2,6-dichloro-4-(1,3-thiazol-2-yl)benzoyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid

C27H22Cl2N2O5S — CID 54208245

IUPAC(2S)-2-[[2,6-dichloro-4-(1,3-thiazol-2-yl)benzoyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid
SMILESCOc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cc(-c3nccs3)cc2Cl)C(=O)O)cc1
InChIInChI=1S/C27H22Cl2N2O5S/c1-35-21-4-3-5-22(36-2)23(21)16-8-6-15(7-9-16)12-20(27(33)34)31-25(32)24-18(28)13-17(14-19(24)29)26-30-10-11-37-26/h3-11,13-14,20H,12H2,1-2H3,(H,31,32)(H,33,34)/t20-/m0/s1
InChIKeyPUBOFRUCNUHBOD-FQEVSTJZSA-N
MW557.46 g/mol
LogP6.23
Rot. Bonds9

About (2S)-2-[[2,6-dichloro-4-(1,3-thiazol-2-yl)benzoyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid

(2S)-2-[[2,6-dichloro-4-(1,3-thiazol-2-yl)benzoyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid (PubChem CID 54208245) has the molecular formula C27H22Cl2N2O5S and a molecular weight of 557.46 g/mol. Its IUPAC name is (2S)-2-[[2,6-dichloro-4-(1,3-thiazol-2-yl)benzoyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2,6-dichloro-4-(1,3-thiazol-2-yl)benzoyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid
PubChem CID54208245
Molecular FormulaC27H22Cl2N2O5S
Molecular Weight557.46 g/mol
Exact Mass556.06
IUPAC Name(2S)-2-[[2,6-dichloro-4-(1,3-thiazol-2-yl)benzoyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid
SMILESCOc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cc(-c3nccs3)cc2Cl)C(=O)O)cc1
InChIInChI=1S/C27H22Cl2N2O5S/c1-35-21-4-3-5-22(36-2)23(21)16-8-6-15(7-9-16)12-20(27(33)34)31-25(32)24-18(28)13-17(14-19(24)29)26-30-10-11-37-26/h3-11,13-14,20H,12H2,1-2H3,(H,31,32)(H,33,34)/t20-/m0/s1
InChIKeyPUBOFRUCNUHBOD-FQEVSTJZSA-N
XLogP6.23
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.46
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-ethyl-6-methoxyphenyl)phenyl]propanoic acid
CID 141011493
(2S)-3-[4-(4-acetamido-2,6-dimethoxyphenyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 54276035
4-[[1-carboxy-2-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]ethyl]carbamoyl]-3,5-dichlorobenzoic acid
CID 142344086
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2,6-dimethoxyphenyl)-3-(1-hydroxyethyl)phenyl]propanoic acid
CID 54296705
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-methoxy-3-oxo-2-(2-oxopropyl)pyridazin-4-yl]phenyl]propanoic acid
CID 11283758
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]propanoate
CID 66842913
(2S)-3-[4-(2-carboxyethyl)phenyl]-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid
CID 70138157
(2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(1-pyridin-2-ylcyclopentanecarbonyl)amino]propanoic acid
CID 142344091
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-(1-hydroxyethyl)-4-(2-methoxyphenyl)phenyl]propanoic acid
CID 54148584
(2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 54452131
4-[[(1S)-1-carboxy-2-[4-[2-methoxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-6-methylphenyl]phenyl]ethyl]carbamoyl]-3,5-dichlorobenzoic acid
CID 158300398
ethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2,6-dimethoxy-4-(methoxymethyl)phenyl]phenyl]propanoate
CID 66843036

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,6-dichloro-4-(1,3-thiazol-2-yl)benzoyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[2,6-dichloro-4-(1,3-thiazol-2-yl)benzoyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid (CID 54208245) is (2S)-2-[[2,6-dichloro-4-(1,3-thiazol-2-yl)benzoyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2,6-dichloro-4-(1,3-thiazol-2-yl)benzoyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[2,6-dichloro-4-(1,3-thiazol-2-yl)benzoyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid is COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cc(-c3nccs3)cc2Cl)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[2,6-dichloro-4-(1,3-thiazol-2-yl)benzoyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid?
The InChIKey is PUBOFRUCNUHBOD-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H22Cl2N2O5S/c1-35-21-4-3-5-22(36-2)23(21)16-8-6-15(7-9-16)12-20(27(33)34)31-25(32)24-18(28)13-17(14-19(24)29)26-30-10-11-37-26/h3-11,13-14,20H,12H2,1-2H3,(H,31,32)(H,33,34)/t20-/m0/s1.
What are the key properties of (2S)-2-[[2,6-dichloro-4-(1,3-thiazol-2-yl)benzoyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid?
(2S)-2-[[2,6-dichloro-4-(1,3-thiazol-2-yl)benzoyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid has a molecular weight of 557.46 g/mol, XLogP of 6.23, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2,6-dichloro-4-(1,3-thiazol-2-yl)benzoyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid is sourced from PubChem (CID 54208245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).