(2S)-2-[[(E)-[1-(benzenesulfonyl)azetidin-2-yl]iminomethyl]-hydroxyamino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid

C27H29N3O7S — CID 10128755

IUPAC(2S)-2-[[(E)-[1-(benzenesulfonyl)azetidin-2-yl]iminomethyl]-hydroxyamino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid
SMILESCOc1cccc(OC)c1-c1ccc(C[C@@H](C(=O)O)N(O)/C=N/C2CCN2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C27H29N3O7S/c1-36-23-9-6-10-24(37-2)26(23)20-13-11-19(12-14-20)17-22(27(31)32)29(33)18-28-25-15-16-30(25)38(34,35)21-7-4-3-5-8-21/h3-14,18,22,25,33H,15-17H2,1-2H3,(H,31,32)/b28-18+/t22-,25?/m0/s1
InChIKeyWQXBYGKUMYFEOO-VXZFRQJWSA-N
MW539.61 g/mol
LogP3.51
Rot. Bonds11

About (2S)-2-[[(E)-[1-(benzenesulfonyl)azetidin-2-yl]iminomethyl]-hydroxyamino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid

(2S)-2-[[(E)-[1-(benzenesulfonyl)azetidin-2-yl]iminomethyl]-hydroxyamino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid (PubChem CID 10128755) has the molecular formula C27H29N3O7S and a molecular weight of 539.61 g/mol. Its IUPAC name is (2S)-2-[[(E)-[1-(benzenesulfonyl)azetidin-2-yl]iminomethyl]-hydroxyamino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(E)-[1-(benzenesulfonyl)azetidin-2-yl]iminomethyl]-hydroxyamino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid
PubChem CID10128755
Molecular FormulaC27H29N3O7S
Molecular Weight539.61 g/mol
Exact Mass539.17
IUPAC Name(2S)-2-[[(E)-[1-(benzenesulfonyl)azetidin-2-yl]iminomethyl]-hydroxyamino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid
SMILESCOc1cccc(OC)c1-c1ccc(C[C@@H](C(=O)O)N(O)/C=N/C2CCN2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C27H29N3O7S/c1-36-23-9-6-10-24(37-2)26(23)20-13-11-19(12-14-20)17-22(27(31)32)29(33)18-28-25-15-16-30(25)38(34,35)21-7-4-3-5-8-21/h3-14,18,22,25,33H,15-17H2,1-2H3,(H,31,32)/b28-18+/t22-,25?/m0/s1
InChIKeyWQXBYGKUMYFEOO-VXZFRQJWSA-N
XLogP3.51
TPSA128.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.61
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E)-[1-(benzenesulfonyl)azetidin-2-yl]iminomethyl]-hydroxyamino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[(E)-[1-(benzenesulfonyl)azetidin-2-yl]iminomethyl]-hydroxyamino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid (CID 10128755) is (2S)-2-[[(E)-[1-(benzenesulfonyl)azetidin-2-yl]iminomethyl]-hydroxyamino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[(E)-[1-(benzenesulfonyl)azetidin-2-yl]iminomethyl]-hydroxyamino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[(E)-[1-(benzenesulfonyl)azetidin-2-yl]iminomethyl]-hydroxyamino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid is COc1cccc(OC)c1-c1ccc(C[C@@H](C(=O)O)N(O)/C=N/C2CCN2S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of (2S)-2-[[(E)-[1-(benzenesulfonyl)azetidin-2-yl]iminomethyl]-hydroxyamino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid?
The InChIKey is WQXBYGKUMYFEOO-VXZFRQJWSA-N. The full InChI is InChI=1S/C27H29N3O7S/c1-36-23-9-6-10-24(37-2)26(23)20-13-11-19(12-14-20)17-22(27(31)32)29(33)18-28-25-15-16-30(25)38(34,35)21-7-4-3-5-8-21/h3-14,18,22,25,33H,15-17H2,1-2H3,(H,31,32)/b28-18+/t22-,25?/m0/s1.
What are the key properties of (2S)-2-[[(E)-[1-(benzenesulfonyl)azetidin-2-yl]iminomethyl]-hydroxyamino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid?
(2S)-2-[[(E)-[1-(benzenesulfonyl)azetidin-2-yl]iminomethyl]-hydroxyamino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid has a molecular weight of 539.61 g/mol, XLogP of 3.51, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E)-[1-(benzenesulfonyl)azetidin-2-yl]iminomethyl]-hydroxyamino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid is sourced from PubChem (CID 10128755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).