(2S)-3-[4-(4-acetamido-2,6-dimethoxyphenyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid

C26H24Cl2N2O6 — CID 54276035

IUPAC(2S)-3-[4-(4-acetamido-2,6-dimethoxyphenyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
SMILESCOc1cc(NC(C)=O)cc(OC)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIInChI=1S/C26H24Cl2N2O6/c1-14(31)29-17-12-21(35-2)23(22(13-17)36-3)16-9-7-15(8-10-16)11-20(26(33)34)30-25(32)24-18(27)5-4-6-19(24)28/h4-10,12-13,20H,11H2,1-3H3,(H,29,31)(H,30,32)(H,33,34)/t20-/m0/s1
InChIKeyRNMLTQCWVVHPTM-FQEVSTJZSA-N
MW531.39 g/mol
LogP5.06
Rot. Bonds9

About (2S)-3-[4-(4-acetamido-2,6-dimethoxyphenyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid

(2S)-3-[4-(4-acetamido-2,6-dimethoxyphenyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid (PubChem CID 54276035) has the molecular formula C26H24Cl2N2O6 and a molecular weight of 531.39 g/mol. Its IUPAC name is (2S)-3-[4-(4-acetamido-2,6-dimethoxyphenyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(4-acetamido-2,6-dimethoxyphenyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
PubChem CID54276035
Molecular FormulaC26H24Cl2N2O6
Molecular Weight531.39 g/mol
Exact Mass530.10
IUPAC Name(2S)-3-[4-(4-acetamido-2,6-dimethoxyphenyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
SMILESCOc1cc(NC(C)=O)cc(OC)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIInChI=1S/C26H24Cl2N2O6/c1-14(31)29-17-12-21(35-2)23(22(13-17)36-3)16-9-7-15(8-10-16)11-20(26(33)34)30-25(32)24-18(27)5-4-6-19(24)28/h4-10,12-13,20H,11H2,1-3H3,(H,29,31)(H,30,32)(H,33,34)/t20-/m0/s1
InChIKeyRNMLTQCWVVHPTM-FQEVSTJZSA-N
XLogP5.06
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.39
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-3-[4-(4-acetamido-2,6-dimethoxyphenyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid with MolForge

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Related Compounds

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-ethyl-6-methoxyphenyl)phenyl]propanoic acid
CID 141011493
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]propanoate
CID 66842913
ethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2,6-dimethoxy-4-(methoxymethyl)phenyl]phenyl]propanoate
CID 66843036
ethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2,6-dimethoxy-4-(propoxymethyl)phenyl]phenyl]propanoate
CID 66843415
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-[5-methoxy-3-oxo-2-(2-oxopropyl)pyridazin-4-yl]phenyl]propanoic acid
CID 11283758
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2,6-dimethoxyphenyl)-3-(1-hydroxyethyl)phenyl]propanoic acid
CID 54296705
ethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(2-hydroxyethyl)-2,6-dimethoxyphenyl]phenyl]propanoate
CID 54075239
(2S)-2-[[2,6-dichloro-4-(1,3-thiazol-2-yl)benzoyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid
CID 54208245
(2S)-3-[4-[(2-chloro-6-methylbenzoyl)amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 54097884
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-(1-hydroxyethyl)-4-(2-methoxyphenyl)phenyl]propanoic acid
CID 54148584
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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(4-acetamido-2,6-dimethoxyphenyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[4-(4-acetamido-2,6-dimethoxyphenyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid (CID 54276035) is (2S)-3-[4-(4-acetamido-2,6-dimethoxyphenyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-(4-acetamido-2,6-dimethoxyphenyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-(4-acetamido-2,6-dimethoxyphenyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid is COc1cc(NC(C)=O)cc(OC)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1.
What is the InChIKey of (2S)-3-[4-(4-acetamido-2,6-dimethoxyphenyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The InChIKey is RNMLTQCWVVHPTM-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H24Cl2N2O6/c1-14(31)29-17-12-21(35-2)23(22(13-17)36-3)16-9-7-15(8-10-16)11-20(26(33)34)30-25(32)24-18(27)5-4-6-19(24)28/h4-10,12-13,20H,11H2,1-3H3,(H,29,31)(H,30,32)(H,33,34)/t20-/m0/s1.
What are the key properties of (2S)-3-[4-(4-acetamido-2,6-dimethoxyphenyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
(2S)-3-[4-(4-acetamido-2,6-dimethoxyphenyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid has a molecular weight of 531.39 g/mol, XLogP of 5.06, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(4-acetamido-2,6-dimethoxyphenyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid is sourced from PubChem (CID 54276035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).