(2S)-2-[[(2Z)-2-cyclohexyl-2-methoxyiminoacetyl]amino]-3-[4-[2,6-dimethoxy-4-(methylsulfanylmethyl)phenyl]phenyl]propanoic acid

C28H36N2O6S — CID 143079617

IUPAC(2S)-2-[[(2Z)-2-cyclohexyl-2-methoxyiminoacetyl]amino]-3-[4-[2,6-dimethoxy-4-(methylsulfanylmethyl)phenyl]phenyl]propanoic acid
SMILESCO/N=C(\C(=O)N[C@@H](Cc1ccc(-c2c(OC)cc(CSC)cc2OC)cc1)C(=O)O)C1CCCCC1
InChIInChI=1S/C28H36N2O6S/c1-34-23-15-19(17-37-4)16-24(35-2)25(23)20-12-10-18(11-13-20)14-22(28(32)33)29-27(31)26(30-36-3)21-8-6-5-7-9-21/h10-13,15-16,21-22H,5-9,14,17H2,1-4H3,(H,29,31)(H,32,33)/b30-26-/t22-/m0/s1
InChIKeyWXMHAFNAYSFWAD-LVQIJYKZSA-N
MW528.67 g/mol
LogP4.93
Rot. Bonds12

About (2S)-2-[[(2Z)-2-cyclohexyl-2-methoxyiminoacetyl]amino]-3-[4-[2,6-dimethoxy-4-(methylsulfanylmethyl)phenyl]phenyl]propanoic acid

(2S)-2-[[(2Z)-2-cyclohexyl-2-methoxyiminoacetyl]amino]-3-[4-[2,6-dimethoxy-4-(methylsulfanylmethyl)phenyl]phenyl]propanoic acid (PubChem CID 143079617) has the molecular formula C28H36N2O6S and a molecular weight of 528.67 g/mol. Its IUPAC name is (2S)-2-[[(2Z)-2-cyclohexyl-2-methoxyiminoacetyl]amino]-3-[4-[2,6-dimethoxy-4-(methylsulfanylmethyl)phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2Z)-2-cyclohexyl-2-methoxyiminoacetyl]amino]-3-[4-[2,6-dimethoxy-4-(methylsulfanylmethyl)phenyl]phenyl]propanoic acid
PubChem CID143079617
Molecular FormulaC28H36N2O6S
Molecular Weight528.67 g/mol
Exact Mass528.23
IUPAC Name(2S)-2-[[(2Z)-2-cyclohexyl-2-methoxyiminoacetyl]amino]-3-[4-[2,6-dimethoxy-4-(methylsulfanylmethyl)phenyl]phenyl]propanoic acid
SMILESCO/N=C(\C(=O)N[C@@H](Cc1ccc(-c2c(OC)cc(CSC)cc2OC)cc1)C(=O)O)C1CCCCC1
InChIInChI=1S/C28H36N2O6S/c1-34-23-15-19(17-37-4)16-24(35-2)25(23)20-12-10-18(11-13-20)14-22(28(32)33)29-27(31)26(30-36-3)21-8-6-5-7-9-21/h10-13,15-16,21-22H,5-9,14,17H2,1-4H3,(H,29,31)(H,32,33)/b30-26-/t22-/m0/s1
InChIKeyWXMHAFNAYSFWAD-LVQIJYKZSA-N
XLogP4.93
TPSA106.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.67
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(3,3-dichloro-2-cyclobutylprop-2-enoyl)amino]-3-[4-[2,6-dimethoxy-4-(methoxymethyl)phenyl]phenyl]propanoic acid
CID 143079654
(2S)-2-[(3,3-dichloro-2-cyclobutylprop-2-enoyl)amino]-3-[4-[2,6-dimethoxy-4-(2,2,2-trifluoroethoxymethyl)phenyl]phenyl]propanoic acid
CID 143079615
(2S)-2-[[(2Z)-2-(1,3-benzodioxol-5-yl)-2-methoxyiminoacetyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid
CID 172916578
(2S)-2-[(3,3-dichloro-2-methylprop-2-enoyl)amino]-3-[4-[2,6-dimethoxy-4-(propoxymethyl)phenyl]phenyl]propanoic acid
CID 143079599
3-[4-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]phenyl]-2-(pyrrolidine-2-carbonylamino)propanoic acid
CID 146217516
(2S)-3-[4-[2-(cyclohexylmethoxy)-6-methoxyphenyl]phenyl]-2-[(2-methyloxolane-2-carbonyl)amino]propanoic acid
CID 70073296
(2S)-3-[4-[2,6-dimethoxy-4-(2-methoxyethoxymethyl)phenyl]phenyl]-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoic acid
CID 146217461
3-[4-(cyclohexanecarbonyloxy)phenyl]-2-(oxaloamino)propanoic acid
CID 56681515
(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]phenyl]-2-(ethylamino)propanoic acid
CID 66879127
(2S)-3-[4-(4-acetamido-2,6-dimethoxyphenyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 54276035
(2S)-3-[4-[2-(cyclobutylmethoxy)-6-methoxyphenyl]phenyl]-2-[(2-methyloxolane-2-carbonyl)amino]propanoic acid
CID 70074021
(2S)-3-[4-[2-(cyclobutylmethoxy)-6-methoxyphenyl]phenyl]-2-[[(2R)-2-methyloxolane-2-carbonyl]amino]propanoic acid
CID 22093352

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2Z)-2-cyclohexyl-2-methoxyiminoacetyl]amino]-3-[4-[2,6-dimethoxy-4-(methylsulfanylmethyl)phenyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[(2Z)-2-cyclohexyl-2-methoxyiminoacetyl]amino]-3-[4-[2,6-dimethoxy-4-(methylsulfanylmethyl)phenyl]phenyl]propanoic acid (CID 143079617) is (2S)-2-[[(2Z)-2-cyclohexyl-2-methoxyiminoacetyl]amino]-3-[4-[2,6-dimethoxy-4-(methylsulfanylmethyl)phenyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2Z)-2-cyclohexyl-2-methoxyiminoacetyl]amino]-3-[4-[2,6-dimethoxy-4-(methylsulfanylmethyl)phenyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[(2Z)-2-cyclohexyl-2-methoxyiminoacetyl]amino]-3-[4-[2,6-dimethoxy-4-(methylsulfanylmethyl)phenyl]phenyl]propanoic acid is CO/N=C(\C(=O)N[C@@H](Cc1ccc(-c2c(OC)cc(CSC)cc2OC)cc1)C(=O)O)C1CCCCC1.
What is the InChIKey of (2S)-2-[[(2Z)-2-cyclohexyl-2-methoxyiminoacetyl]amino]-3-[4-[2,6-dimethoxy-4-(methylsulfanylmethyl)phenyl]phenyl]propanoic acid?
The InChIKey is WXMHAFNAYSFWAD-LVQIJYKZSA-N. The full InChI is InChI=1S/C28H36N2O6S/c1-34-23-15-19(17-37-4)16-24(35-2)25(23)20-12-10-18(11-13-20)14-22(28(32)33)29-27(31)26(30-36-3)21-8-6-5-7-9-21/h10-13,15-16,21-22H,5-9,14,17H2,1-4H3,(H,29,31)(H,32,33)/b30-26-/t22-/m0/s1.
What are the key properties of (2S)-2-[[(2Z)-2-cyclohexyl-2-methoxyiminoacetyl]amino]-3-[4-[2,6-dimethoxy-4-(methylsulfanylmethyl)phenyl]phenyl]propanoic acid?
(2S)-2-[[(2Z)-2-cyclohexyl-2-methoxyiminoacetyl]amino]-3-[4-[2,6-dimethoxy-4-(methylsulfanylmethyl)phenyl]phenyl]propanoic acid has a molecular weight of 528.67 g/mol, XLogP of 4.93, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2Z)-2-cyclohexyl-2-methoxyiminoacetyl]amino]-3-[4-[2,6-dimethoxy-4-(methylsulfanylmethyl)phenyl]phenyl]propanoic acid is sourced from PubChem (CID 143079617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).